(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C30H42OS — CID 57321106

IUPAC(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CSc1ccccc1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H42OS/c1-20(19-32-21-9-7-6-8-10-21)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/h6-10,13,20,23,26-27,31H,11-12,14-19H2,1-5H3/t20-,23-,26+,27+,29-,30-/m1/s1
InChIKeyHJWQKLLNQUCFFQ-OBUOKFMPSA-N
MW450.73 g/mol
LogP8.06
Rot. Bonds4

About (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 57321106) has the molecular formula C30H42OS and a molecular weight of 450.73 g/mol. Its IUPAC name is (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID57321106
Molecular FormulaC30H42OS
Molecular Weight450.73 g/mol
Exact Mass450.30
IUPAC Name(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CSc1ccccc1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H42OS/c1-20(19-32-21-9-7-6-8-10-21)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/h6-10,13,20,23,26-27,31H,11-12,14-19H2,1-5H3/t20-,23-,26+,27+,29-,30-/m1/s1
InChIKeyHJWQKLLNQUCFFQ-OBUOKFMPSA-N
XLogP8.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 57321106) is (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CSc1ccccc1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is HJWQKLLNQUCFFQ-OBUOKFMPSA-N. The full InChI is InChI=1S/C30H42OS/c1-20(19-32-21-9-7-6-8-10-21)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/h6-10,13,20,23,26-27,31H,11-12,14-19H2,1-5H3/t20-,23-,26+,27+,29-,30-/m1/s1.
What are the key properties of (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 450.73 g/mol, XLogP of 8.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57321106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).