(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene

C31H42O6S — CID 139175099

IUPAC(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[S@](=O)c1ccccc1
InChIInChI=1S/C24H34O5.C7H8OS/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;1-9(8)7-5-3-2-4-6-7/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);2-6H,1H3/t13-,14+,16-,17+,18+,22+,23+,24-;9-/m10/s1
InChIKeyGVOCWZNJDQKIAR-SBPXDYSRSA-N
MW542.74 g/mol
LogP5.50
Rot. Bonds5

About (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene

(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene (PubChem CID 139175099) has the molecular formula C31H42O6S and a molecular weight of 542.74 g/mol. Its IUPAC name is (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene.

Molecular Properties

Compound Name(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene
PubChem CID139175099
Molecular FormulaC31H42O6S
Molecular Weight542.74 g/mol
Exact Mass542.27
IUPAC Name(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[S@](=O)c1ccccc1
InChIInChI=1S/C24H34O5.C7H8OS/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;1-9(8)7-5-3-2-4-6-7/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);2-6H,1H3/t13-,14+,16-,17+,18+,22+,23+,24-;9-/m10/s1
InChIKeyGVOCWZNJDQKIAR-SBPXDYSRSA-N
XLogP5.50
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene 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 (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene?
The IUPAC name of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene (CID 139175099) is (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene.
What is the SMILES notation for (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene?
The canonical SMILES for (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[S@](=O)c1ccccc1.
What is the InChIKey of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene?
The InChIKey is GVOCWZNJDQKIAR-SBPXDYSRSA-N. The full InChI is InChI=1S/C24H34O5.C7H8OS/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;1-9(8)7-5-3-2-4-6-7/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);2-6H,1H3/t13-,14+,16-,17+,18+,22+,23+,24-;9-/m10/s1.
What are the key properties of (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene?
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene has a molecular weight of 542.74 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[(S)-methylsulfinyl]benzene is sourced from PubChem (CID 139175099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).