NP-MRD: Showing NP-Card for (1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one (NP0198128)

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Record Information

Version

2.0

Created at

2022-09-04 16:31:03 UTC

Updated at

2022-09-04 16:31:03 UTC

NP-MRD ID

NP0198128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

Description

Neomaclafungin D belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Neomaclafungin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218312D          

 57 59  0  0  1  0            999 V2000
   11.4104   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9834   -0.7305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0267    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483   -1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5565   -0.6556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8213   -1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295   -0.5807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1727    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    0.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3348    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -1.7791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3079   -2.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -2.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -3.7264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3674   -4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -2.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5204   -2.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -2.4532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7188   -2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -1.6293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8718   -0.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -0.3560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1134   -0.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.9172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4648    0.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081    1.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7729    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    2.1905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8594    2.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864    2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    3.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    3.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0971    1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -0.5058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4376   -0.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -1.3297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9242   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.0184    0.0000 O   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  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
  8 51  1  0  0  0  0
 50 52  1  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

137139  0  0  0  0  0  0  0  0999 V2000
   -7.1780   -2.6797    3.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0110   -2.6110    2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2541   -1.9565    1.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0583   -1.9161    0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7320   -0.5957    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.0668    0.8062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8925   -0.6636    0.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -0.0697    0.6537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6057    0.5574    2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    1.7055    2.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6730    1.5139    1.0957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9544    2.1237    1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358   -1.1888    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -1.8821   -0.7548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0457   -2.8061   -1.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -3.9624   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -5.1261   -1.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -3.9990    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -3.2147    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -2.9302    0.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2785   -3.8163   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -3.1552    1.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0523   -4.4074    0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -2.1140    0.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1490   -1.3224    0.4916 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3102    2.6360    1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    2.8017    0.8699 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0694    2.6685   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    3.1842    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    3.9248   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    4.8552   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    4.7237    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    3.6947    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.9918   -0.8817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3878    3.8676   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    5.1548   -2.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    1.7680   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    0.8276   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.5158   -1.4787 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.9418   -2.0526    2.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0652   -0.7523    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0175    2.6444    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8282    1.7426    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4423   -1.3398   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848   -4.1199    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0916   -2.6144   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037   -3.5565   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289   -0.1758    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042218312D          

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M  END
> <DATABASE_ID>
NP0198128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)C=C[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](C[C@H](O)[C@H](C)[C@H](O)CCC=CC=C[C@H](CC)CC[C@H](O2)[C@H]1CCC(C)O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O11/c1-9-34-15-13-11-12-14-16-38(49)32(6)39(50)26-36(54-8)27-40(51)33(7)45(53)30(4)17-22-44(52)55-43-28-46(24-23-29(3)42(57-46)25-35(48)10-2)56-41(21-19-34)37(43)20-18-31(5)47/h11-13,15,17,22,29-43,45,47-51,53H,9-10,14,16,18-21,23-28H2,1-8H3/t29-,30-,31?,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1

> <INCHI_KEY>
KNAZAWGMTPIXBR-COFNEBACSA-N

> <FORMULA>
C46H80O11

> <MOLECULAR_WEIGHT>
809.135

> <EXACT_MASS>
808.570063396

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
92.2944552231736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2R)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

> <JCHEM_LOGP>
6.025458087666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.543703824194544

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.102685782375701

> <JCHEM_PKA_STRONGEST_BASIC>
-1.655322920662098

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
226.5133

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2R)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      21.299  -1.503   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.927  -2.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.636  -1.364   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.716   0.174   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.264  -2.063   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.972  -1.224   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.600  -1.923   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.308  -1.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.389   0.454   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.761   1.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.053   0.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.425   1.013   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.228  -2.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.855  -3.321   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.775  -4.859   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.403  -5.558   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.111  -4.719   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.322  -7.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.950  -7.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.658  -6.956   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.286  -7.655   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.739  -5.418   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.438  -4.046   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.447  -4.579   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.075  -5.278   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.528  -3.041   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.227  -1.669   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.237  -2.202   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.317  -0.665   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.945  -1.364   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.864  -2.902   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.026   0.174   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.107   1.712   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.734   1.013   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.815   2.551   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.443   1.852   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.896   4.089   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.604   4.928   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.268   4.788   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.349   6.326   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.721   7.025   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.012   6.186   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.932   4.648   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.223   3.809   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.142   2.271   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.515   2.970   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.595   4.508   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.434   1.432   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.353  -0.105   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.645  -0.944   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.017  -0.245   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.564  -2.482   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.192  -3.181   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.900  -2.342   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.981  -0.804   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.680   0.568   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.689   0.034   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13   51                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   52                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50    8                                                       
CONECT   52   50   14   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₈₀O₁₁

Average Mass

809.1350 Da

Monoisotopic Mass

808.57006 Da

IUPAC Name

(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2R)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)C=C[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@@H](C[C@H](O)[C@H](C)[C@H](O)CCC=CC=C[C@H](CC)CC[C@H](O2)[C@H]1CCC(C)O)OC

InChI Identifier

InChI=1S/C46H80O11/c1-9-34-15-13-11-12-14-16-38(49)32(6)39(50)26-36(54-8)27-40(51)33(7)45(53)30(4)17-22-44(52)55-43-28-46(24-23-29(3)42(57-46)25-35(48)10-2)56-41(21-19-34)37(43)20-18-31(5)47/h11-13,15,17,22,29-43,45,47-51,53H,9-10,14,16,18-21,23-28H2,1-8H3/t29-,30-,31?,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1

InChI Key

KNAZAWGMTPIXBR-COFNEBACSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Ketal
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	6.03	ChemAxon
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	226.51 m³·mol⁻¹	ChemAxon
Polarizability	92.29 Å³	ChemAxon
Number of Rings	3	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

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

139587253

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one (NP0198128)

MOL for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)

3D MOL for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)

3D SDF for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)

3D-SDF for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)

PDB for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)

3D PDB for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)

SMILES for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)

INCHI for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)

Structure for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)

3D Structure for NP0198128 ((1s,5's,6s,6's,7r,8s,9r,11r,13s,14r,15r,22r,25s,27r,29r)-22-ethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxybutyl)-6'-[(2r)-2-hydroxybutyl]-11-methoxy-5',6,8,14-tetramethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one)