2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid

C21H30O2 — CID 174909604

About 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid

2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid (PubChem CID 174909604) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid
• PubChem CID: 174909604
• Molecular Formula: C21H30O2
• Molecular Weight: 314.47 g/mol
• Exact Mass: 314.22
• IUPAC Name: 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid
• SMILES: C[C@@]12C=CC[C@H]1[C@@H]1CC=C3CCCC(CC(=O)O)[C@]3(C)[C@H]1CC2
• InChI: InChI=1S/C21H30O2/c1-20-11-4-7-17(20)16-9-8-14-5-3-6-15(13-19(22)23)21(14,2)18(16)10-12-20/h4,8,11,15-18H,3,5-7,9-10,12-13H2,1-2H3,(H,22,23)/t15?,16-,17-,18-,20-,21+/m0/s1
• InChIKey: AMHJXICVYXOOCZ-SBGKXCIDSA-N
• XLogP: 5.21
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	314.47
LogP ≤ 5	5.21
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 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid?

The IUPAC name of 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid (CID 174909604) is 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid.

What is the SMILES notation for 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid?

The canonical SMILES for 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid is C[C@@]12C=CC[C@H]1[C@@H]1CC=C3CCCC(CC(=O)O)[C@]3(C)[C@H]1CC2.

What is the InChIKey of 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid?

The InChIKey is AMHJXICVYXOOCZ-SBGKXCIDSA-N. The full InChI is InChI=1S/C21H30O2/c1-20-11-4-7-17(20)16-9-8-14-5-3-6-15(13-19(22)23)21(14,2)18(16)10-12-20/h4,8,11,15-18H,3,5-7,9-10,12-13H2,1-2H3,(H,22,23)/t15?,16-,17-,18-,20-,21+/m0/s1.

What are the key properties of 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid?

2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid has a molecular weight of 314.47 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid is sourced from PubChem (CID 174909604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).