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

C30H42O2S — CID 20666096

IUPAC(3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CS(=O)c1ccccc1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H42O2S/c1-20(19-33(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-,33?/m1/s1
InChIKeyLZYIZCVMHTXFJE-GOORCJAISA-N
MW466.73 g/mol
LogP7.07
Rot. Bonds4

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

(3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 20666096) has the molecular formula C30H42O2S and a molecular weight of 466.73 g/mol. Its IUPAC name is (3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID20666096
Molecular FormulaC30H42O2S
Molecular Weight466.73 g/mol
Exact Mass466.29
IUPAC Name(3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CS(=O)c1ccccc1)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H42O2S/c1-20(19-33(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-,33?/m1/s1
InChIKeyLZYIZCVMHTXFJE-GOORCJAISA-N
XLogP7.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.73
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 20666096) is (3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-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)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CS(=O)c1ccccc1)[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)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is LZYIZCVMHTXFJE-GOORCJAISA-N. The full InChI is InChI=1S/C30H42O2S/c1-20(19-33(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-,33?/m1/s1.
What are the key properties of (3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(3S,5R,10S,13R,17R)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 466.73 g/mol, XLogP of 7.07, 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)-17-[(2S)-1-(benzenesulfinyl)propan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 20666096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).