(2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

C27H40O3 — CID 24900484

About (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

(2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (PubChem CID 24900484) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
• PubChem CID: 24900484
• Molecular Formula: C27H40O3
• Molecular Weight: 412.61 g/mol
• Exact Mass: 412.30
• IUPAC Name: (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
• SMILES: CC(CCC[C@H](C)C(=O)O)[C@H]1CCC2C3=CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H40O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,16-18,22-24H,5-8,10-15H2,1-4H3,(H,29,30)/t17?,18-,22+,23?,24?,26-,27+/m0/s1
• InChIKey: OSVJQLDSKUEUCV-JAUFIBQBSA-N
• XLogP: 6.58
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.61
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?

The IUPAC name of (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (CID 24900484) is (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.

What is the SMILES notation for (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?

The canonical SMILES for (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is CC(CCC[C@H](C)C(=O)O)[C@H]1CCC2C3=CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?

The InChIKey is OSVJQLDSKUEUCV-JAUFIBQBSA-N. The full InChI is InChI=1S/C27H40O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,16-18,22-24H,5-8,10-15H2,1-4H3,(H,29,30)/t17?,18-,22+,23?,24?,26-,27+/m0/s1.

What are the key properties of (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?

(2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid has a molecular weight of 412.61 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is sourced from PubChem (CID 24900484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).