(3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C29H52O3 — CID 144728649

About (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 144728649) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 144728649
• Molecular Formula: C29H52O3
• Molecular Weight: 448.73 g/mol
• Exact Mass: 448.39
• IUPAC Name: (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: COCCCC(O)CC[C@@H](C)C1CCC2C3CCC4C[C@@](C)(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C29H52O3/c1-20(8-10-22(30)7-6-18-32-5)24-12-13-25-23-11-9-21-19-27(2,31)16-17-28(21,3)26(23)14-15-29(24,25)4/h20-26,30-31H,6-19H2,1-5H3/t20-,21?,22?,23?,24?,25?,26?,27+,28?,29?/m1/s1
• InChIKey: HKQWWHJFRCOPLO-ZGBJTJIOSA-N
• XLogP: 6.60
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.73
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 144728649) is (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is COCCCC(O)CC[C@@H](C)C1CCC2C3CCC4C[C@@](C)(O)CCC4(C)C3CCC21C.

What is the InChIKey of (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is HKQWWHJFRCOPLO-ZGBJTJIOSA-N. The full InChI is InChI=1S/C29H52O3/c1-20(8-10-22(30)7-6-18-32-5)24-12-13-25-23-11-9-21-19-27(2,31)16-17-28(21,3)26(23)14-15-29(24,25)4/h20-26,30-31H,6-19H2,1-5H3/t20-,21?,22?,23?,24?,25?,26?,27+,28?,29?/m1/s1.

What are the key properties of (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 448.73 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 144728649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).