NP-MRD: Showing NP-Card for Rifamycin L (NP0021593)

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Record Information

Version

2.0

Created at

2021-01-06 06:52:50 UTC

Updated at

2021-07-15 17:36:45 UTC

NP-MRD ID

NP0021593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rifamycin L

Provided By

NPAtlas

Description

Rifamycin L is found in Streptomyces. Rifamycin L was first documented in 1969 (PMID: 5345679). Based on a literature review very few articles have been published on (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-13-(acetyloxy)-2,15,17,23,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]Triaconta-1(29),2,4,9,19,21,23,25,27-nonaen-27-yl 2-hydroxyacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108003D          

103106  0  0  0  0            999 V2000
   -2.4492   -5.8720    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -5.0089    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -3.7961    0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0898   -3.5258   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.7387   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.6842   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -3.1934    0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1844   -4.5573    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -3.3325   -1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -2.0418   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -1.5318   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -2.2806   -3.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.2533   -2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    0.3026   -3.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.4812   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    1.8082   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    1.9608   -2.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    2.6606   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    2.1206    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.8269    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.6782    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.3670    3.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    0.2101    2.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.2263    4.6371 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9339   -0.0974    5.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.0420   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -1.3413   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -2.2671    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -2.5856    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    4.0390   -0.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    5.1861   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    6.2924   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    5.3640   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    5.7224   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    5.2815   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    4.6043    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.3047    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.4211   -0.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3848    2.8141   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.3469   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6792    3.4986    0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    1.1168    0.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7140    1.5469    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    0.6586    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7794   -0.0062   -1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -0.2762    1.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0923    0.3298    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -1.6893    0.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1897   -1.9624    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456   -2.2407   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -2.5274   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -2.2636   -2.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -2.7299    1.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5467   -2.1194    2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -6.0633    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -5.5144    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -6.8795    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -3.8563    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -3.9983   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -2.1955   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -4.9161    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -5.2033    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -4.4477    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.7396   -4.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -3.2917   -3.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.3256   -4.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.2649   -4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    2.4774   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    2.6209    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036   -0.5728    4.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    1.1376    5.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    0.4912    5.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    4.3069   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    6.3164   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    4.8245   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    6.4184   -3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    5.8580   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    5.1424    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    2.8506    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    1.3984   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    3.7398   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    2.0110   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.8592   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.3774   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    3.3445    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.3537    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    2.5084    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.7923    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    1.7393    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    1.5646   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6410   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -0.2006    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -0.0115    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262    1.4358    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    0.1134    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.7552   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239   -2.4750   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3146   -1.7915   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501   -3.5617   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -3.2592    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.0153    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -1.6619    3.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -1.5272    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 28  7  1  0  0  0  0
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  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
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M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -2.4492   -5.8720    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -5.0089    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -3.7961    0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0898   -3.5258   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.7387   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.6842   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -3.1934    0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1844   -4.5573    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -3.3325   -1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -2.0418   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -1.5318   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -2.2806   -3.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.2533   -2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    0.3026   -3.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.4812   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    1.8082   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    1.9608   -2.9566 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    2.6606   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969    2.1206    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.8269    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.6782    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.3670    3.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    0.2101    2.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2152   -2.5856    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8801    5.1861   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5881    5.3640   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    5.7224   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    5.2815   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    4.6043    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.3047    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.4211   -0.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3848    2.8141   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108003D          

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  1 56  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])\C([H])=C([H])/O[C@]3(OC4=C(C(O[H])=C1C(=C4C3=O)C(OC(=O)C([H])([H])O[H])=C2[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(53-27(43)16-41)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)51-14-13-25(50-9)19(3)35(52-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,41,44-47H,16H2,1-9H3,(H,40,49)/b11-10-,14-13-,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1

> <INCHI_KEY>
OCUBKDJIPNISSD-OFAZVZOZSA-N

> <FORMULA>
C39H49NO14

> <MOLECULAR_WEIGHT>
755.814

> <EXACT_MASS>
755.315305262

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.23653491261344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-13-(acetyloxy)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-yl 2-hydroxyacetate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.267922011666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.297474692115069

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.011535348410285

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0805603415893241

> <JCHEM_POLAR_SURFACE_AREA>
227.60999999999999

> <JCHEM_REFRACTIVITY>
198.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-13-(acetyloxy)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-yl hydroxyacetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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 39 82  1  0
 39 83  1  0
 40 84  1  6
 41 85  1  0
 42 86  1  1
 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  6
 45 91  1  0
 46 92  1  1
 47 93  1  0
 47 94  1  0
 47 95  1  0
 48 96  1  6
 51 97  1  0
 51 98  1  0
 51 99  1  0
 53100  1  1
 54101  1  0
 54102  1  0
 54103  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.449  -5.872   1.707  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.194  -5.009   0.916  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.479  -3.796   0.827  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.090  -3.526  -0.580  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.066  -2.739  -0.899  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.014  -2.684  -0.084  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.235  -3.193   0.051  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.184  -4.557   0.680  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.020  -3.333  -1.124  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.535  -2.042  -1.321  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.890  -1.532  -2.530  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.787  -2.281  -3.821  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.373  -0.253  -2.560  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.748   0.303  -3.795  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.485   0.481  -1.360  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.005   1.808  -1.597  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.243   1.961  -2.957  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.165   2.661  -0.494  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.797   2.121   0.726  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.301   0.827   0.892  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.049   0.678   2.320  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.056   0.367   3.194  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.216   0.210   2.733  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.757   0.226   4.637  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.934  -0.097   5.349  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.125  -0.042  -0.133  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.639  -1.341  -0.139  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.160  -2.267   0.837  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.215  -2.586   2.043  0.00  0.00           O+0
HETATM   30  N   UNK     0       4.695   4.039  -0.562  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.880   5.186  -0.848  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.485   6.292  -0.448  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.588   5.364  -1.463  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.478   5.722  -2.980  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.383   5.282  -0.867  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.030   4.604   0.334  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.810   3.305   0.474  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.224   2.421  -0.525  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.385   2.814  -1.950  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.281   2.347  -0.252  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.679   3.499   0.461  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.656   1.117   0.547  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.714   1.547   1.998  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.011   0.659   0.050  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.779  -0.006  -1.157  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.707  -0.276   1.005  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.092   0.330   1.272  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.842  -1.689   0.488  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.190  -1.962   0.100  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.546  -2.241  -1.187  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.951  -2.527  -1.602  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.678  -2.264  -2.078  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.330  -2.730   1.447  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.547  -2.119   2.602  0.00  0.00           C+0
HETATM   55  H   UNK     0      -1.448  -6.063   1.276  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.341  -5.514   2.745  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.933  -6.880   1.787  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.530  -3.856   1.395  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.675  -3.998  -1.357  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.222  -2.196  -1.852  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.248  -4.916   0.741  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.574  -5.203   0.036  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.772  -4.448   1.706  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.145  -1.740  -4.539  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.435  -3.292  -3.586  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.817  -2.326  -4.232  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.645  -0.265  -4.609  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.527   2.477  -3.641  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.787   2.621   1.768  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.004  -0.573   4.790  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.365   1.138   5.100  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.674   0.491   5.095  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.781   4.307  -0.415  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.526   6.316  -3.120  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.354   4.824  -3.572  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.271   6.418  -3.258  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.559   5.858  -1.395  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.879   5.142   1.313  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.103   2.851   1.439  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.629   1.398  -0.405  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.205   3.740  -2.217  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.119   2.011  -2.556  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.412   2.859  -2.327  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.867   2.377  -1.200  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.610   3.345   0.753  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.875   0.354   0.358  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.150   2.508   2.165  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.158   0.792   2.590  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.730   1.739   2.363  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.613   1.565  -0.082  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.858   0.641  -1.917  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.180  -0.201   1.961  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.499  -0.012   2.245  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.026   1.436   1.328  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.782   0.113   0.422  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.237  -1.755  -0.430  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.624  -2.475  -0.720  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.315  -1.792  -2.347  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.950  -3.562  -2.013  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.189  -3.259   1.962  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.087  -3.015   3.122  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.184  -1.662   3.365  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.679  -1.527   2.275  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   53   58                                             
CONECT    4    3    5   59                                                  
CONECT    5    4    6   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   28                                             
CONECT    8    7   61   62   63                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   64   65   66                                             
CONECT   13   11   14   15                                                  
CONECT   14   13   67                                                       
CONECT   15   13   16   26                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   68                                                       
CONECT   18   16   19   30                                                  
CONECT   19   18   20   69                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   70   71                                             
CONECT   25   24   72                                                       
CONECT   26   20   27   15                                                  
CONECT   27   26   28   10                                                  
CONECT   28   27   29    7                                                  
CONECT   29   28                                                            
CONECT   30   18   31   73                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   74   75   76                                             
CONECT   35   33   36   77                                                  
CONECT   36   35   37   78                                                  
CONECT   37   36   38   79                                                  
CONECT   38   37   39   40   80                                             
CONECT   39   38   81   82   83                                             
CONECT   40   38   41   42   84                                             
CONECT   41   40   85                                                       
CONECT   42   40   43   44   86                                             
CONECT   43   42   87   88   89                                             
CONECT   44   42   45   46   90                                             
CONECT   45   44   91                                                       
CONECT   46   44   47   48   92                                             
CONECT   47   46   93   94   95                                             
CONECT   48   46   49   53   96                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   97   98   99                                             
CONECT   52   50                                                            
CONECT   53   48   54    3  100                                             
CONECT   54   53  101  102  103                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   14                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   30                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   47                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   51                                                            
CONECT   98   51                                                            
CONECT   99   51                                                            
CONECT  100   53                                                            
CONECT  101   54                                                            
CONECT  102   54                                                            
CONECT  103   54                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -2.4492   -5.8720    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943   -5.0089    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -3.7961    0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0898   -3.5258   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.7387   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -2.6842   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -3.1934    0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1844   -4.5573    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -3.3325   -1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348   -2.0418   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -1.5318   -2.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -2.2806   -3.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -0.2533   -2.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    0.3026   -3.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.4812   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    1.8082   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7969    2.1206    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0565    0.3670    3.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    0.2101    2.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.2263    4.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -0.0974    5.3487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.0420   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -1.3413   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596   -2.2671    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -2.5856    2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946    4.0390   -0.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    5.1861   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    6.2924   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    5.3640   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    5.7224   -2.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    5.2815   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    4.6043    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    3.3047    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.4211   -0.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3848    2.8141   -1.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.3469   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6792    3.4986    0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    1.1168    0.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7140    1.5469    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    0.6586    0.0497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7794   -0.0062   -1.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -0.2762    1.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0923    0.3298    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -1.6893    0.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1897   -1.9624    0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456   -2.2407   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -2.5274   -1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6777   -2.2636   -2.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -2.7299    1.4468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5467   -2.1194    2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -6.0633    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -5.5144    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -6.8795    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -3.8563    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -3.9983   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -2.1955   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -4.9161    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -5.2033    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -4.4477    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -1.7396   -4.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -3.2917   -3.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.3256   -4.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -0.2649   -4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    2.4774   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    2.6209    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036   -0.5728    4.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    1.1376    5.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    0.4912    5.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    4.3069   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    6.3164   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    4.8245   -3.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    6.4184   -3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    5.8580   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    5.1424    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    2.8506    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    1.3984   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    3.7398   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    2.0110   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    2.8592   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.3774   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    3.3445    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    0.3537    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    2.5084    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.7923    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    1.7393    2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    1.5646   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.6410   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802   -0.2006    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990   -0.0115    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262    1.4358    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7815    0.1134    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.7552   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6239   -2.4750   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3146   -1.7915   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501   -3.5617   -2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -3.2592    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.0153    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -1.6619    3.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -1.5272    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
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 50 51  1  0
 50 52  2  0
 48 53  1  0
 53 54  1  0
 53  3  1  0
 28  7  1  0
 27 10  1  0
 26 15  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  1
  4 59  1  0
  5 60  1  0
  8 61  1  0
  8 62  1  0
  8 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
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 19 69  1  0
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 34 74  1  0
 34 75  1  0
 34 76  1  0
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 37 79  1  0
 38 80  1  6
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 47 93  1  0
 47 94  1  0
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 48 96  1  6
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 51 99  1  0
 53100  1  1
 54101  1  0
 54102  1  0
 54103  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-13-(Acetyloxy)-2,15,17,23,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1,.0,]triaconta-1(29),2,4,9,19,21,23,25,27-nonaen-27-yl 2-hydroxyacetic acid	Generator

Chemical Formula

C₃₉H₄₉NO₁₄

Average Mass

755.8140 Da

Monoisotopic Mass

755.31531 Da

IUPAC Name

(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-13-(acetyloxy)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,21,25(29),26-octaen-27-yl 2-hydroxyacetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)C2=C(OC(=O)CO)C=C(NC(=O)\C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(O)=C2C(O)=C3C

InChI Identifier

InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(53-27(43)16-41)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)51-14-13-25(50-9)19(3)35(52-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,41,44-47H,16H2,1-9H3,(H,40,49)/b11-10-,14-13-,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1

InChI Key

OCUBKDJIPNISSD-OFAZVZOZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	5345679

Species Where Detected

Species Name	Source	Reference
Amycolatopsis mediterranei strain ME/291	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.51	ALOGPS
logP	3.27	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.01	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	227.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	198.65 m³·mol⁻¹	ChemAxon
Polarizability	77.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021224

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101306701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lancini GC, Gallo GG, Sartori G, Sensi P: Isolation and structure of rifamycin L and its biogenetic relationship with other rifamycins. J Antibiot (Tokyo). 1969 Aug;22(8):369-77. doi: 10.7164/antibiotics.22.369. [PubMed:5345679 ]

Showing NP-Card for Rifamycin L (NP0021593)

MOL for NP0021593 (Rifamycin L)

3D MOL for NP0021593 (Rifamycin L)

3D SDF for NP0021593 (Rifamycin L)

3D-SDF for NP0021593 (Rifamycin L)

PDB for NP0021593 (Rifamycin L)

3D PDB for NP0021593 (Rifamycin L)

SMILES for NP0021593 (Rifamycin L)

INCHI for NP0021593 (Rifamycin L)

Structure for NP0021593 (Rifamycin L)

3D Structure for NP0021593 (Rifamycin L)