(4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C30H52O — CID 54298789

About (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 54298789) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 54298789
• Molecular Formula: C30H52O
• Molecular Weight: 428.75 g/mol
• Exact Mass: 428.40
• IUPAC Name: (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@@]1(C)C(O)CC[C@@]2(C)C1CCC1=C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H52O/c1-8-28(5)26-15-12-22-24-14-13-23(21(4)11-9-10-20(2)3)29(24,6)18-16-25(22)30(26,7)19-17-27(28)31/h20-21,23,25-27,31H,8-19H2,1-7H3/t21-,23-,25+,26?,27?,28-,29-,30-/m1/s1
• InChIKey: SCRPJZWGLLOZBL-FHIXYIGISA-N
• XLogP: 8.56
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.75
LogP ≤ 5	8.56
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 (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 54298789) is (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@@]1(C)C(O)CC[C@@]2(C)C1CCC1=C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is SCRPJZWGLLOZBL-FHIXYIGISA-N. The full InChI is InChI=1S/C30H52O/c1-8-28(5)26-15-12-22-24-14-13-23(21(4)11-9-10-20(2)3)29(24,6)18-16-25(22)30(26,7)19-17-27(28)31/h20-21,23,25-27,31H,8-19H2,1-7H3/t21-,23-,25+,26?,27?,28-,29-,30-/m1/s1.

What are the key properties of (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 428.75 g/mol, XLogP of 8.56, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 54298789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).