NP-MRD: Showing NP-Card for epothilone O (NP0042341)

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Record Information

Version

2.0

Created at

2021-06-21 00:01:47 UTC

Updated at

2021-06-30 00:17:22 UTC

NP-MRD ID

NP0042341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epothilone O

Provided By

JEOL Database JEOL Logo

Description

epothilone O is found in Sorangium cellulosum strain So0157-2. epothilone O was first documented in 2013 (Zhang, Y.-j., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102013D          

 76 77  0  0  0  0            999 V2000
    0.8390    4.5448   -3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    3.0393   -3.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.4009   -4.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.9111   -4.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8685    0.5011   -5.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8077   -0.9879   -5.7370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7351   -1.2274   -6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.9897   -4.5679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8086   -3.3069   -5.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.9167   -3.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0746   -2.5486   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4165    1.9638    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7186    1.3720    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    4.2850    3.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
    0.8390    4.5448   -3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    3.0393   -3.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0
 23 24  1  0
 34  2  1  0
  8  9  1  0
  6  8  1  0
 17 18  1  0
 14 12  1  0
 10 11  1  0
 12 10  1  0
 24 25  1  0
 10  8  1  0
 24 26  2  0
 26 27  1  0
  3  2  2  0
 30 31  1  0
 28 29  1  0
 14 15  1  6
 29 30  1  0
 14 16  1  0
 28 69  1  0
 34 75  1  6
  3 39  1  0
  5 42  1  0
  5 43  1  0
  4 40  1  0
  4 41  1  0
  6 44  1  6
 10 50  1  1
  8 48  1  1
 33 73  1  0
 33 74  1  0
 23 64  1  6
 19 62  1  0
 19 63  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 17 60  1  6
  1 36  1  0
  1 37  1  0
  1 38  1  0
 35 76  1  0
  9 49  1  0
 18 61  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
M  END


  Mrv1652306212102013D          

 76 77  0  0  0  0            999 V2000
    0.8390    4.5448   -3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    3.0393   -3.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.4009   -4.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.9111   -4.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8685    0.5011   -5.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8077   -0.9879   -5.7370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7351   -1.2274   -6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.9897   -4.5679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8086   -3.3069   -5.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.9167   -3.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5572   -2.4841   -4.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -2.7182   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.8402   -2.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -2.0980   -1.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9855   -1.4119   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -3.2230   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -1.0768   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0344   -0.3234    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.7106   -0.2805 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9381   -0.7106   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -0.8714   -1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    0.3800    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.4608    0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7244    1.9828    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    2.5585    2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.8781    2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    2.3203    3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.4956    4.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    3.5940    5.9525 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    2.0902    5.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.5078    6.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.5343    4.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    2.5441   -0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7015    2.3261   -2.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0389    2.8163   -2.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    4.8555   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    4.9701   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    4.9904   -3.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    3.0036   -4.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    0.6023   -4.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.3937   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    0.7480   -4.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.1060   -6.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -1.1813   -6.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -0.8275   -6.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -0.7138   -7.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -2.2887   -7.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -1.8318   -3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -3.9312   -4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -0.8747   -3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -3.4486   -4.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -1.7985   -5.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -2.6508   -3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469   -0.5246   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -1.0881   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -2.0949   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -3.8096    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -3.9267   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -2.8203    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.3553   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.2595    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -2.5486   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -2.0738    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    1.0915    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.9638    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    2.5673    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    3.5822    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    1.3720    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    4.2850    3.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640    0.5531    6.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    1.3236    7.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    2.1789    6.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    3.5319   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.5333   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    1.2609   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    2.6705   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  2  0  0  0  0
  3  4  1  0  0  0  0
 33 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 19  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  2  0  0  0  0
 32 27  1  0  0  0  0
 12 13  2  0  0  0  0
 34 33  1  0  0  0  0
  2  1  1  0  0  0  0
 27 28  2  0  0  0  0
 34 35  1  0  0  0  0
 23 24  1  0  0  0  0
 34  2  1  0  0  0  0
  8  9  1  0  0  0  0
  6  8  1  0  0  0  0
 17 18  1  0  0  0  0
 14 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 24 25  1  0  0  0  0
 10  8  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
  3  2  2  0  0  0  0
 30 31  1  0  0  0  0
 28 29  1  0  0  0  0
 14 15  1  6  0  0  0
 29 30  1  0  0  0  0
 14 16  1  0  0  0  0
 28 69  1  0  0  0  0
 34 75  1  6  0  0  0
  3 39  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  6 44  1  6  0  0  0
 10 50  1  1  0  0  0
  8 48  1  1  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 23 64  1  6  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 17 60  1  6  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 35 76  1  0  0  0  0
  9 49  1  0  0  0  0
 18 61  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])\C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO6S/c1-15-9-8-10-16(2)25(32)18(4)26(33)27(6,7)23(30)13-24(31)34-22(12-21(15)29)17(3)11-20-14-35-19(5)28-20/h9,11,14,16,18,21-23,25,29-30,32H,8,10,12-13H2,1-7H3/b15-9-,17-11+/t16-,18+,21-,22-,23-,25-/m0/s1

> <INCHI_KEY>
SGOPKUMHWQAEQH-LXUQNCQISA-N

> <FORMULA>
C27H41NO6S

> <MOLECULAR_WEIGHT>
507.69

> <EXACT_MASS>
507.265459218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.02296138422822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,9S,12Z,14S,16S)-4,8,14-trihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6-dione

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.792704199666665

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.45064527398917

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.953459887327991

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263315047859242

> <JCHEM_POLAR_SURFACE_AREA>
116.95

> <JCHEM_REFRACTIVITY>
137.515

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R,8S,9S,12Z,14S,16S)-4,8,14-trihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 77  0  0  0  0  0  0  0  0999 V2000
    0.8390    4.5448   -3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    3.0393   -3.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.4009   -4.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.9111   -4.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.5011   -5.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.9879   -5.7370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7351   -1.2274   -6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.9897   -4.5679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8086   -3.3069   -5.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.9167   -3.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5572   -2.4841   -4.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -2.7182   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.8402   -2.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -2.0980   -1.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9855   -1.4119   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -3.2230   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -1.0768   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0344   -0.3234    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.7106   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -0.7106   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -0.8714   -1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    0.3800    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.4608    0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7244    1.9828    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    2.5585    2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.8781    2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    2.3203    3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.4956    4.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    3.5940    5.9525 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    2.0902    5.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.5078    6.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.5343    4.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    2.5441   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    2.3261   -2.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0389    2.8163   -2.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    4.8555   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    4.9701   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    4.9904   -3.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    3.0036   -4.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    0.6023   -4.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.3937   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    0.7480   -4.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.1060   -6.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -1.1813   -6.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -0.8275   -6.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -0.7138   -7.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -2.2887   -7.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -1.8318   -3.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -3.9312   -4.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -0.8747   -3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -3.4486   -4.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -1.7985   -5.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -2.6508   -3.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469   -0.5246   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -1.0881   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -2.0949   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -3.8096    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -3.9267   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -2.8203    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.3553   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.2595    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -2.5486   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -2.0738    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    1.0915    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    1.9638    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    2.5673    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    3.5822    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    1.3720    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    4.2850    3.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640    0.5531    6.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    1.3236    7.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    2.1789    6.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    3.5319   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0557    2.5333   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    1.2609   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    2.6705   -3.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  2  0
  3  4  1  0
 33 23  1  0
 23 22  1  0
 22 20  1  0
 20 19  1  0
  6  5  1  0
  5  4  1  0
 14 17  1  0
 17 19  1  0
  6  7  1  0
 20 21  2  0
 32 27  1  0
 12 13  2  0
 34 33  1  0
  2  1  1  0
 27 28  2  0
 34 35  1  0
 23 24  1  0
 34  2  1  0
  8  9  1  0
  6  8  1  0
 17 18  1  0
 14 12  1  0
 10 11  1  0
 12 10  1  0
 24 25  1  0
 10  8  1  0
 24 26  2  0
 26 27  1  0
  3  2  2  0
 30 31  1  0
 28 29  1  0
 14 15  1  6
 29 30  1  0
 14 16  1  0
 28 69  1  0
 34 75  1  6
  3 39  1  0
  5 42  1  0
  5 43  1  0
  4 40  1  0
  4 41  1  0
  6 44  1  6
 10 50  1  1
  8 48  1  1
 33 73  1  0
 33 74  1  0
 23 64  1  6
 19 62  1  0
 19 63  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 17 60  1  6
  1 36  1  0
  1 37  1  0
  1 38  1  0
 35 76  1  0
  9 49  1  0
 18 61  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.839   4.545  -3.017  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.891   3.039  -3.113  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.257   2.401  -4.119  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.230   0.911  -4.350  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.869   0.501  -5.338  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.808  -0.988  -5.737  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.735  -1.227  -6.936  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.010  -1.990  -4.568  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.809  -3.307  -5.094  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.345  -1.917  -3.781  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.557  -2.484  -4.520  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.180  -2.718  -2.481  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.661  -3.840  -2.528  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.609  -2.098  -1.132  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.986  -1.412  -1.260  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.779  -3.223  -0.087  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.522  -1.077  -0.688  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.034  -0.323   0.421  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.184  -1.711  -0.281  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.938  -0.711  -0.406  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.917  -0.871  -1.118  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.686   0.380   0.365  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.651   1.461   0.346  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.724   1.983   1.779  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.452   2.559   2.347  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.887   1.878   2.461  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.205   2.320   3.778  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.810   3.496   4.380  0.00  0.00           C+0
HETATM   29  S   UNK     0       3.487   3.594   5.952  0.00  0.00           S+0
HETATM   30  C   UNK     0       4.279   2.090   5.689  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.142   1.508   6.752  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.066   1.534   4.516  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.153   2.544  -0.632  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.702   2.326  -2.048  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.039   2.816  -2.095  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.361   4.856  -2.083  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.847   4.970  -3.054  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.268   4.990  -3.839  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.273   3.004  -4.857  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.204   0.602  -4.747  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.064   0.394  -3.400  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.854   0.748  -4.925  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.761   1.106  -6.249  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.204  -1.181  -6.123  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.737  -0.828  -6.761  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.342  -0.714  -7.821  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.817  -2.289  -7.188  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.186  -1.832  -3.860  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.883  -3.931  -4.340  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.532  -0.875  -3.513  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.338  -3.449  -4.989  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.910  -1.799  -5.292  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.400  -2.651  -3.843  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.947  -0.525  -1.899  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.366  -1.088  -0.284  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.731  -2.095  -1.681  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.864  -3.810   0.045  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.562  -3.927  -0.396  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.060  -2.820   0.893  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.358  -0.355  -1.498  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.322   0.260   0.747  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.075  -2.549  -0.936  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.196  -2.074   0.753  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.637   1.091   0.040  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.417   1.964   2.047  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.441   2.567   3.440  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.303   3.582   1.990  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.719   1.372   1.970  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.184   4.285   3.991  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.564   0.553   6.421  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.566   1.324   7.664  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.974   2.179   6.989  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.481   3.532  -0.282  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.056   2.533  -0.654  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.760   1.261  -2.269  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.353   2.671  -3.006  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1   34    3                                                  
CONECT    3    4    2   39                                                  
CONECT    4    3    5   40   41                                             
CONECT    5    6    4   42   43                                             
CONECT    6    5    7    8   44                                             
CONECT    7    6   45   46   47                                             
CONECT    8    9    6   10   48                                             
CONECT    9    8   49                                                       
CONECT   10   11   12    8   50                                             
CONECT   11   10   51   52   53                                             
CONECT   12   13   14   10                                                  
CONECT   13   12                                                            
CONECT   14   17   12   15   16                                             
CONECT   15   14   54   55   56                                             
CONECT   16   14   57   58   59                                             
CONECT   17   14   19   18   60                                             
CONECT   18   17   61                                                       
CONECT   19   20   17   62   63                                             
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   20                                                       
CONECT   23   33   22   24   64                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   65   66   67                                             
CONECT   26   24   27   68                                                  
CONECT   27   32   28   26                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30                                                       
CONECT   30   32   31   29                                                  
CONECT   31   30   70   71   72                                             
CONECT   32   30   27                                                       
CONECT   33   23   34   73   74                                             
CONECT   34   33   35    2   75                                             
CONECT   35   34   76                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

RDKit          3D

76 77  0  0  0  0  0  0  0  0999 V2000
    0.8390    4.5448   -3.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    3.0393   -3.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    2.4009   -4.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    0.9111   -4.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.5011   -5.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -0.9879   -5.7370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7351   -1.2274   -6.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0099   -1.9897   -4.5679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8086   -3.3069   -5.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -1.9167   -3.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5572   -2.4841   -4.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -2.7182   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -3.8402   -2.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -2.0980   -1.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9855   -1.4119   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -3.2230   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -1.0768   -0.6880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0344   -0.3234    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -1.7106   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -0.7106   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -0.8714   -1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    0.3800    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.4608    0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7244    1.9828    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    2.5585    2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    1.8781    2.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    2.3203    3.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.4956    4.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    3.5940    5.9525 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    2.0902    5.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.5078    6.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.5343    4.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    2.5441   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7015    2.3261   -2.0480 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0389    2.8163   -2.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    4.8555   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    4.9701   -3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    4.9904   -3.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    3.0036   -4.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    0.6023   -4.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.3937   -3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    0.7480   -4.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.1060   -6.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0746   -2.5486   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6373    1.0915    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4410    2.5673    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7186    1.3720    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁NO₆S

Average Mass

507.6900 Da

Monoisotopic Mass

507.26546 Da

IUPAC Name

(4S,7R,8S,9S,12Z,14S,16S)-4,8,14-trihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6-dione

Traditional Name

(4S,7R,8S,9S,12Z,14S,16S)-4,8,14-trihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])\C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H41NO6S/c1-15-9-8-10-16(2)25(32)18(4)26(33)27(6,7)23(30)13-24(31)34-22(12-21(15)29)17(3)11-20-14-35-19(5)28-20/h9,11,14,16,18,21-23,25,29-30,32H,8,10,12-13H2,1-7H3/b15-9-,17-11+/t16-,18+,21-,22-,23-,25-/m0/s1

InChI Key

SGOPKUMHWQAEQH-LXUQNCQISA-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
Sorangium cellulosum strain So0157-2	JEOL database	Zhang, Y.-j., et al, J. Antibiot. 66, 285 (2013)

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	3.45	ALOGPS
logP	3.79	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.52 m³·mol⁻¹	ChemAxon
Polarizability	57.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang, Y.-j., et al. (2013). Zhang, Y.-j., et al, J. Antibiot. 66, 285 (2013). J. Antibiotics.

Showing NP-Card for epothilone O (NP0042341)

MOL for NP0042341 (epothilone O)

3D MOL for NP0042341 (epothilone O)

3D SDF for NP0042341 (epothilone O)

3D-SDF for NP0042341 (epothilone O)

PDB for NP0042341 (epothilone O)

3D PDB for NP0042341 (epothilone O)

SMILES for NP0042341 (epothilone O)

INCHI for NP0042341 (epothilone O)

Structure for NP0042341 (epothilone O)

3D Structure for NP0042341 (epothilone O)