(17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

C30H33NO4S2 — CID 58363065

About (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

(17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 58363065) has the molecular formula C30H33NO4S2 and a molecular weight of 535.73 g/mol. Its IUPAC name is (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

• Compound Name: (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
• PubChem CID: 58363065
• Molecular Formula: C30H33NO4S2
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.19
• IUPAC Name: (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
• SMILES: CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C30H33NO4S2/c1-28-12-10-20(32)14-19(28)8-9-21-22-11-13-30(35,29(22,2)15-24(33)26(21)28)25(34)17-37-27-31-23(16-36-27)18-6-4-3-5-7-18/h3-7,14,16,21-22,26,35H,8-13,15,17H2,1-2H3/t21?,22?,26?,28?,29?,30-/m0/s1
• InChIKey: NOUFMBAROCZVLR-SQZJNVTASA-N
• XLogP: 5.91
• TPSA: 84.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?

The IUPAC name of (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (CID 58363065) is (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

What is the SMILES notation for (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?

The canonical SMILES for (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc(-c2ccccc2)cs1.

What is the InChIKey of (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?

The InChIKey is NOUFMBAROCZVLR-SQZJNVTASA-N. The full InChI is InChI=1S/C30H33NO4S2/c1-28-12-10-20(32)14-19(28)8-9-21-22-11-13-30(35,29(22,2)15-24(33)26(21)28)25(34)17-37-27-31-23(16-36-27)18-6-4-3-5-7-18/h3-7,14,16,21-22,26,35H,8-13,15,17H2,1-2H3/t21?,22?,26?,28?,29?,30-/m0/s1.

What are the key properties of (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?

(17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 535.73 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 58363065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).