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

C28H44O — CID 69411638

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

(3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 69411638) has the molecular formula C28H44O and a molecular weight of 396.66 g/mol. Its IUPAC name is (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 69411638
• Molecular Formula: C28H44O
• Molecular Weight: 396.66 g/mol
• Exact Mass: 396.34
• IUPAC Name: (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)=CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
• InChI: InChI=1S/C28H44O/c1-18(2)8-9-19(3)21-11-12-22-20-10-13-24-26(4,5)25(29)15-17-28(24,7)23(20)14-16-27(21,22)6/h8,12,19,21,24-25,29H,9-11,13-17H2,1-7H3/t19-,21-,24?,25+,27-,28-/m1/s1
• InChIKey: JIHGWQKLXHOTBV-PIDPIPLXSA-N
• XLogP: 7.62
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.66
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 69411638) is (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CC(C)=CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.

What is the InChIKey of (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is JIHGWQKLXHOTBV-PIDPIPLXSA-N. The full InChI is InChI=1S/C28H44O/c1-18(2)8-9-19(3)21-11-12-22-20-10-13-24-26(4,5)25(29)15-17-28(24,7)23(20)14-16-27(21,22)6/h8,12,19,21,24-25,29H,9-11,13-17H2,1-7H3/t19-,21-,24?,25+,27-,28-/m1/s1.

What are the key properties of (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

(3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 396.66 g/mol, XLogP of 7.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 69411638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).