(3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C29H46O — CID 57384296

About (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 57384296) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 57384296
• Molecular Formula: C29H46O
• Molecular Weight: 410.69 g/mol
• Exact Mass: 410.35
• IUPAC Name: (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC=C1C3=CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13,18-20,23-24,26-27,30H,5,8-9,11-12,14-17H2,1-4,6-7H3/t19-,20-,23-,24+,26+,27+,28-,29+/m1/s1
• InChIKey: PKYJPPOQFRPJQK-TYRJJJPYSA-N
• XLogP: 7.72
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.69
LogP ≤ 5	7.72
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,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 57384296) is (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC=C1C3=CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is PKYJPPOQFRPJQK-TYRJJJPYSA-N. The full InChI is InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,13,18-20,23-24,26-27,30H,5,8-9,11-12,14-17H2,1-4,6-7H3/t19-,20-,23-,24+,26+,27+,28-,29+/m1/s1.

What are the key properties of (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol?

(3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 410.69 g/mol, XLogP of 7.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57384296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).