NP-MRD: Showing NP-Card for 16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y (NP0035146)

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Record Information

Version

2.0

Created at

2021-06-20 18:40:25 UTC

Updated at

2021-06-30 00:05:58 UTC

NP-MRD ID

NP0035146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y

Provided By

JEOL Database JEOL Logo

Description

16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y is found in B. polyanthes. 16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y was first documented in 2010 (Cronan, J. M., et al.). Based on a literature review very few articles have been published on (1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,16S,17S,18R)-2,17-bis(acetyloxy)-9-(bromomethyl)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0³,⁷.0¹⁴,¹⁶]Octadeca-8,10-dien-12-yl butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120403D          

 76 79  0  0  0  0            999 V2000
    5.1122   -0.7176   -5.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -1.2945   -4.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
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    6.0106   -1.2945   -4.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9279   -2.7646   -2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2962    0.8562   -4.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.9482   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094    1.9193   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    1.5924   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.8966    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0
 13 10  2  0
  8  7  1  0
 27 22  1  0
 38  7  1  0
 27 28  1  0
 20 18  1  0
 18 16  1  0
 16 15  1  0
 14 15  1  0
 38 37  1  0
 20 21  1  6
 37 35  1  0
 18 19  1  0
 35 30  1  0
 38 39  1  1
 30 28  1  0
 16 17  2  0
 22 23  1  0
 10 11  1  0
 23 24  1  0
 10  9  1  0
 24 25  1  0
 28 29  1  0
 24 26  2  0
  8  9  2  0
 31 32  1  0
  7  6  1  0
 32 33  1  0
 37 36  1  0
 32 34  2  0
 27 38  1  0
  6  4  1  0
 35 36  1  0
  4  3  1  0
 20 22  1  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 14 13  1  0
  4  5  2  0
 27 63  1  6
 11 12  1  0
 22 59  1  6
 13 52  1  0
  8 48  1  0
  7 47  1  6
  9 49  1  0
 37 73  1  1
 35 72  1  6
 30 68  1  6
 28 64  1  1
 11 50  1  0
 11 51  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 14 53  1  1
 18 54  1  1
 21 58  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
  3 45  1  0
  3 46  1  0
  2 43  1  0
  2 44  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END


  Mrv1652306202120403D          

 76 79  0  0  0  0            999 V2000
    5.1122   -0.7176   -5.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -1.2945   -4.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5276   -0.9436   -2.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2325   -1.6370   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -2.7646   -2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -0.8256   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -1.2995   -1.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3342   -1.8238    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -3.0044    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -3.9488   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -4.9253   -0.9674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3666   -6.4453    0.0949 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -3.9168    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -3.0744    1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0573   -3.9079    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -3.1028    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -3.5056    2.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -1.6796    1.6691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1237   -0.9829    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -1.8783    0.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5690   -2.2549   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.5955    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0420   -0.4563    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.4328    2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.3910    3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.1484    2.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -0.5517   -1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4082    0.2027   -2.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4858    1.7246   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.1227   -3.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3913   -1.5234   -3.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.8940   -4.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -3.3790   -4.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -1.1397   -4.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.2254   -4.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -0.8200   -3.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    0.2870   -2.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1420   -0.1013   -1.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5704    1.1374   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -1.1302   -5.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.9553   -6.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.3717   -5.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -2.3817   -4.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -0.8957   -4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -1.2481   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    0.1419   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -2.1220   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.2007    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -3.2908    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -5.3308   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -4.5096   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -4.6176   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -2.7819    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -1.1730    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -0.8488    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    0.0059    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -1.5657    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -3.1329   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    0.2524    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.7203    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.0632    4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -0.6229    3.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.5907   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.1783   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    2.1245   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    2.2444   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.0012   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.4690   -4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -3.6721   -4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -3.6776   -5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -3.8796   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.8562   -4.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.9482   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094    1.9193   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    1.5924   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.8966    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0  0  0  0
 13 10  2  0  0  0  0
  8  7  1  0  0  0  0
 27 22  1  0  0  0  0
 38  7  1  0  0  0  0
 27 28  1  0  0  0  0
 20 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
 14 15  1  0  0  0  0
 38 37  1  0  0  0  0
 20 21  1  6  0  0  0
 37 35  1  0  0  0  0
 18 19  1  0  0  0  0
 35 30  1  0  0  0  0
 38 39  1  1  0  0  0
 30 28  1  0  0  0  0
 16 17  2  0  0  0  0
 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 10  9  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 24 26  2  0  0  0  0
  8  9  2  0  0  0  0
 31 32  1  0  0  0  0
  7  6  1  0  0  0  0
 32 33  1  0  0  0  0
 37 36  1  0  0  0  0
 32 34  2  0  0  0  0
 27 38  1  0  0  0  0
  6  4  1  0  0  0  0
 35 36  1  0  0  0  0
  4  3  1  0  0  0  0
 20 22  1  0  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
  4  5  2  0  0  0  0
 27 63  1  6  0  0  0
 11 12  1  0  0  0  0
 22 59  1  6  0  0  0
 13 52  1  0  0  0  0
  8 48  1  0  0  0  0
  7 47  1  6  0  0  0
  9 49  1  0  0  0  0
 37 73  1  1  0  0  0
 35 72  1  6  0  0  0
 30 68  1  6  0  0  0
 28 64  1  1  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 14 53  1  1  0  0  0
 18 54  1  1  0  0  0
 21 58  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(/C(/[H])=C([H])\[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]3([H])O[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])\C([H])([H])Br

> <INCHI_IDENTIFIER>
InChI=1S/C28H37BrO10/c1-7-8-20(32)37-18-10-9-17(12-29)11-19-28(34,14(3)26(33)38-19)24(36-16(5)31)21-13(2)22(35-15(4)30)23-25(39-23)27(18,21)6/h9-11,13-14,18-19,21-25,34H,7-8,12H2,1-6H3/b10-9-,17-11+/t13-,14+,18+,19+,21-,22+,23+,24+,25+,27-,28+/m1/s1

> <INCHI_KEY>
YJSKZACXAIDAIL-DKHIJYKESA-N

> <FORMULA>
C28H37BrO10

> <MOLECULAR_WEIGHT>
613.498

> <EXACT_MASS>
612.15701

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.744838650692095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,16S,17S,18R)-2,17-bis(acetyloxy)-9-(bromomethyl)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-12-yl butanoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.6072101743333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.35957075709618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.953723750846131

> <JCHEM_POLAR_SURFACE_AREA>
137.96

> <JCHEM_REFRACTIVITY>
140.4678

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,16S,17S,18R)-2,17-bis(acetyloxy)-9-(bromomethyl)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-12-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    5.1122   -0.7176   -5.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -1.2945   -4.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -0.9436   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -1.6370   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -2.7646   -2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -0.8256   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -1.2995   -1.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3342   -1.8238    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -3.0044    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -3.9488   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -4.9253   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -6.4453    0.0949 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -3.9168    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -3.0744    1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0573   -3.9079    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -3.1028    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -3.5056    2.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -1.6796    1.6691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1237   -0.9829    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -1.8783    0.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5690   -2.2549   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.5955    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0420   -0.4563    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.4328    2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.3910    3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.1484    2.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -0.5517   -1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4082    0.2027   -2.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4858    1.7246   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.1227   -3.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3913   -1.5234   -3.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -1.8940   -4.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -3.3790   -4.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -1.1397   -4.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.2254   -4.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -0.8200   -3.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    0.2870   -2.9835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1420   -0.1013   -1.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5704    1.1374   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -1.1302   -5.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165   -0.9553   -6.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.3717   -5.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -2.3817   -4.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -0.8957   -4.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -1.2481   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    0.1419   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -2.1220   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -1.2007    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969   -3.2908    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -5.3308   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423   -4.5096   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -4.6176   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -2.7819    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -1.1730    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -0.8488    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    0.0059    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -1.5657    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -3.1329   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    0.2524    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.7203    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.0632    4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -0.6229    3.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.5907   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.1783   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    2.1245   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    2.2444   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    2.0012   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.4690   -4.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -3.6721   -4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -3.6776   -5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -3.8796   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.8562   -4.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.9482   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094    1.9193   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    1.5924   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.8966    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 20  1  0
 13 10  2  0
  8  7  1  0
 27 22  1  0
 38  7  1  0
 27 28  1  0
 20 18  1  0
 18 16  1  0
 16 15  1  0
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 38 37  1  0
 20 21  1  6
 37 35  1  0
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 22 23  1  0
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 23 24  1  0
 10  9  1  0
 24 25  1  0
 28 29  1  0
 24 26  2  0
  8  9  2  0
 31 32  1  0
  7  6  1  0
 32 33  1  0
 37 36  1  0
 32 34  2  0
 27 38  1  0
  6  4  1  0
 35 36  1  0
  4  3  1  0
 20 22  1  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 14 13  1  0
  4  5  2  0
 27 63  1  6
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 22 59  1  6
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  8 48  1  0
  7 47  1  6
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 37 73  1  1
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 28 64  1  1
 11 50  1  0
 11 51  1  0
 29 65  1  0
 29 66  1  0
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 14 53  1  1
 18 54  1  1
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 25 60  1  0
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 33 69  1  0
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 33 71  1  0
  3 45  1  0
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  2 43  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.112  -0.718  -5.256  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.011  -1.295  -4.170  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.528  -0.944  -2.765  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.232  -1.637  -2.412  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.928  -2.765  -2.771  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.486  -0.826  -1.612  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.162  -1.300  -1.239  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.334  -1.824   0.166  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.918  -3.004   0.654  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.072  -3.949  -0.051  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.761  -4.925  -0.967  0.00  0.00           C+0
HETATM   12 Br   UNK     0       2.367  -6.445   0.095  0.00  0.00          Br+0
HETATM   13  C   UNK     0      -0.269  -3.917   0.086  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.039  -3.074   1.066  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.057  -3.908   1.644  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.059  -3.103   2.109  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.994  -3.506   2.780  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.825  -1.680   1.669  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.124  -0.983   1.293  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.830  -1.878   0.510  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.569  -2.255  -0.670  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.961  -0.596   0.229  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.042  -0.456   1.252  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.190   0.433   2.259  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.932   0.391   3.251  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.174   1.148   2.359  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.364  -0.552  -1.234  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.408   0.203  -2.159  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.486   1.725  -1.963  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.171  -0.123  -3.645  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.391  -1.523  -3.892  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.682  -1.894  -4.096  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.763  -3.379  -4.272  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.644  -1.140  -4.134  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.232   0.225  -4.028  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.197  -0.820  -3.893  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.327   0.287  -2.983  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.142  -0.101  -1.490  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.570   1.137  -0.664  0.00  0.00           C+0
HETATM   40  H   UNK     0       4.100  -1.130  -5.199  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.516  -0.955  -6.245  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.044   0.372  -5.171  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.075  -2.382  -4.294  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.023  -0.896  -4.305  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.274  -1.248  -2.024  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.397   0.142  -2.686  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.867  -2.122  -1.901  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.938  -1.201   0.823  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.197  -3.291   1.668  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.089  -5.331  -1.730  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.642  -4.510  -1.457  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.866  -4.618  -0.497  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.396  -2.782   1.905  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.358  -1.173   2.520  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.753  -0.849   2.181  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.934   0.006   0.866  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.711  -1.566   0.575  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.970  -3.133  -0.528  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.647   0.252   0.301  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.862   0.720   2.781  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.704   1.063   4.083  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.040  -0.623   3.645  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.385  -1.591  -1.587  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.404  -0.178  -1.905  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.349   2.124  -2.507  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.604   2.244  -2.347  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.615   2.001  -0.913  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.846   0.469  -4.277  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.809  -3.672  -4.404  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.201  -3.678  -5.161  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.372  -3.880  -3.383  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.296   0.856  -4.904  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.166   0.948  -3.167  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.809   1.919  -0.662  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.484   1.592  -1.067  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.797   0.897   0.374  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1   43   44                                             
CONECT    3    4    2   45   46                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4                                                       
CONECT    7    8   38    6   47                                             
CONECT    8    7    9   48                                                  
CONECT    9   10    8   49                                                  
CONECT   10   13   11    9                                                  
CONECT   11   10   12   50   51                                             
CONECT   12   11                                                            
CONECT   13   10   14   52                                                  
CONECT   14   20   15   13   53                                             
CONECT   15   16   14                                                       
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   20   16   19   54                                             
CONECT   19   18   55   56   57                                             
CONECT   20   14   18   21   22                                             
CONECT   21   20   58                                                       
CONECT   22   27   23   20   59                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   60   61   62                                             
CONECT   26   24                                                            
CONECT   27   22   28   38   63                                             
CONECT   28   27   30   29   64                                             
CONECT   29   28   65   66   67                                             
CONECT   30   35   28   31   68                                             
CONECT   31   32   30                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   69   70   71                                             
CONECT   34   32                                                            
CONECT   35   37   30   36   72                                             
CONECT   36   37   35                                                       
CONECT   37   38   35   36   73                                             
CONECT   38    7   37   39   27                                             
CONECT   39   38   74   75   76                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    5.1122   -0.7176   -5.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -1.2945   -4.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -0.9436   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325   -1.6370   -2.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -2.7646   -2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -0.8256   -1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -1.2995   -1.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3342   -1.8238    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -3.0044    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -3.9488   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -4.9253   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -6.4453    0.0949 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -3.9168    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -3.0744    1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0573   -3.9079    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -3.1028    2.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -3.5056    2.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -1.6796    1.6691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1237   -0.9829    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -1.8783    0.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5690   -2.2549   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.5955    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0420   -0.4563    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.4328    2.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.3910    3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.1484    2.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -0.5517   -1.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4082    0.2027   -2.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4858    1.7246   -1.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.1227   -3.6454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3913   -1.5234   -3.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8655   -4.6176   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -2.7819    1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -1.1730    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -0.8488    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    0.0059    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106   -1.5657    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7044    1.0632    4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -0.6229    3.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854   -1.5907   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.1783   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    2.1245   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8086   -3.6721   -4.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -3.6776   -5.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -3.8796   -3.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1660    0.9482   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094    1.9193   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    1.5924   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.8966    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,16S,17S,18R)-2,17-Bis(acetyloxy)-9-(bromomethyl)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0,.0,]octadeca-8,10-dien-12-yl butanoic acid	Generator

Chemical Formula

C₂₈H₃₇BrO₁₀

Average Mass

613.4980 Da

Monoisotopic Mass

612.15701 Da

IUPAC Name

(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,16S,17S,18R)-2,17-bis(acetyloxy)-9-(bromomethyl)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-12-yl butanoate

Traditional Name

(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,16S,17S,18R)-2,17-bis(acetyloxy)-9-(bromomethyl)-3-hydroxy-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.0^{3,7}.0^{14,16}]octadeca-8,10-dien-12-yl butanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(/C(/[H])=C([H])\[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]3([H])O[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])\C([H])([H])Br

InChI Identifier

InChI=1S/C28H37BrO10/c1-7-8-20(32)37-18-10-9-17(12-29)11-19-28(34,14(3)26(33)38-19)24(36-16(5)31)21-13(2)22(35-15(4)30)23-25(39-23)27(18,21)6/h9-11,13-14,18-19,21-25,34H,7-8,12H2,1-6H3/b10-9-,17-11+/t13-,14+,18+,19+,21-,22+,23+,24+,25+,27-,28+/m1/s1

InChI Key

YJSKZACXAIDAIL-DKHIJYKESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Briareum asbestinum	JEOL database	Cronan, J. M., et al, J. Nat. Prod. 73, 346 (2010)

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	3.32	ALOGPS
logP	2.61	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.47 m³·mol⁻¹	ChemAxon
Polarizability	57.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

45379231

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cronan, J. M., et al. (2010). Cronan, J. M., et al, J. Nat. Prod. 73, 346 (2010). J. Nat. Prod..

Showing NP-Card for 16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y (NP0035146)

MOL for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)

3D MOL for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)

3D SDF for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)

3D-SDF for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)

PDB for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)

3D PDB for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)

SMILES for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)

INCHI for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)

Structure for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)

3D Structure for NP0035146 (16-bromo-6-dechloro-5,16-dihydro-delta-5,6-brianthein Y)