(3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C30H42O3S — CID 57000283

IUPAC(3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CCC2=C3C=C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H42O3S/c1-20(19-34(32,33)21-9-7-6-8-10-21)23-12-13-24-22-11-14-26-28(2,3)27(31)16-18-30(26,5)25(22)15-17-29(23,24)4/h6-11,14,20,23,25-27,31H,12-13,15-19H2,1-5H3/t20-,23-,25+,26+,27+,29-,30-/m1/s1
InChIKeyLMWVLTPLHUZZHM-YGQQYFAKSA-N
MW482.73 g/mol
LogP6.59
Rot. Bonds4

About (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 57000283) has the molecular formula C30H42O3S and a molecular weight of 482.73 g/mol. Its IUPAC name is (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID57000283
Molecular FormulaC30H42O3S
Molecular Weight482.73 g/mol
Exact Mass482.29
IUPAC Name(3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CCC2=C3C=C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H42O3S/c1-20(19-34(32,33)21-9-7-6-8-10-21)23-12-13-24-22-11-14-26-28(2,3)27(31)16-18-30(26,5)25(22)15-17-29(23,24)4/h6-11,14,20,23,25-27,31H,12-13,15-19H2,1-5H3/t20-,23-,25+,26+,27+,29-,30-/m1/s1
InChIKeyLMWVLTPLHUZZHM-YGQQYFAKSA-N
XLogP6.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.73
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 57000283) is (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CCC2=C3C=C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is LMWVLTPLHUZZHM-YGQQYFAKSA-N. The full InChI is InChI=1S/C30H42O3S/c1-20(19-34(32,33)21-9-7-6-8-10-21)23-12-13-24-22-11-14-26-28(2,3)27(31)16-18-30(26,5)25(22)15-17-29(23,24)4/h6-11,14,20,23,25-27,31H,12-13,15-19H2,1-5H3/t20-,23-,25+,26+,27+,29-,30-/m1/s1.
What are the key properties of (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 482.73 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9R,10R,13R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57000283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).