(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

C29H42O3S — CID 10863660

IUPAC(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CS(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312
InChIInChI=1S/C29H42O3S/c1-19(18-33(30,31)21-8-6-5-7-9-21)23-10-11-24-22-16-26(32-4)29-17-20(29)12-15-28(29,3)25(22)13-14-27(23,24)2/h5-9,19-20,22-26H,10-18H2,1-4H3/t19-,20+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKeyWIQFDSJLPABGAC-UGVZPOLDSA-N
MW470.72 g/mol
LogP6.38
Rot. Bonds5

About (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (PubChem CID 10863660) has the molecular formula C29H42O3S and a molecular weight of 470.72 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.

Molecular Properties

Compound Name(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
PubChem CID10863660
Molecular FormulaC29H42O3S
Molecular Weight470.72 g/mol
Exact Mass470.29
IUPAC Name(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CS(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312
InChIInChI=1S/C29H42O3S/c1-19(18-33(30,31)21-8-6-5-7-9-21)23-10-11-24-22-16-26(32-4)29-17-20(29)12-15-28(29,3)25(22)13-14-27(23,24)2/h5-9,19-20,22-26H,10-18H2,1-4H3/t19-,20+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKeyWIQFDSJLPABGAC-UGVZPOLDSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
The IUPAC name of (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane (CID 10863660) is (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane.
What is the SMILES notation for (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
The canonical SMILES for (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CS(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312.
What is the InChIKey of (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
The InChIKey is WIQFDSJLPABGAC-UGVZPOLDSA-N. The full InChI is InChI=1S/C29H42O3S/c1-19(18-33(30,31)21-8-6-5-7-9-21)23-10-11-24-22-16-26(32-4)29-17-20(29)12-15-28(29,3)25(22)13-14-27(23,24)2/h5-9,19-20,22-26H,10-18H2,1-4H3/t19-,20+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1.
What are the key properties of (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane?
(1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane has a molecular weight of 470.72 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane is sourced from PubChem (CID 10863660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).