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

C30H52O — CID 163035865

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

(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 163035865) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is (3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 163035865
• Molecular Formula: C30H52O
• Molecular Weight: 428.75 g/mol
• Exact Mass: 428.40
• IUPAC Name: (3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CCC(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12C)C(C)C
• InChI: InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-15-18-29(6)26(25)11-12-27-28(5)16-14-24(31)19-23(28)13-17-30(27,29)7/h13,20-22,24-27,31H,8-12,14-19H2,1-7H3/t21-,22?,24+,25-,26-,27-,28+,29-,30-/m1/s1
• InChIKey: CQYQNJNHKZSYDU-NCMORMKMSA-N
• XLogP: 8.41
• 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	8.41
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,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 163035865) is (3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CCC(CC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12C)C(C)C.

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

The InChIKey is CQYQNJNHKZSYDU-NCMORMKMSA-N. The full InChI is InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-15-18-29(6)26(25)11-12-27-28(5)16-14-24(31)19-23(28)13-17-30(27,29)7/h13,20-22,24-27,31H,8-12,14-19H2,1-7H3/t21-,22?,24+,25-,26-,27-,28+,29-,30-/m1/s1.

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

(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 428.75 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163035865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).