2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

C27H35NO2 — CID 67225312

About 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid

2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (PubChem CID 67225312) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
• PubChem CID: 67225312
• Molecular Formula: C27H35NO2
• Molecular Weight: 405.58 g/mol
• Exact Mass: 405.27
• IUPAC Name: 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
• SMILES: C[C@@H]1C=C2C[C@@H](CC(=O)O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@H]12
• InChI: InChI=1S/C27H35NO2/c1-17-13-20-14-18(15-24(29)30)8-10-26(20,2)23-9-11-27(3)21(6-7-22(27)25(17)23)19-5-4-12-28-16-19/h4-6,12-13,16-18,22-23,25H,7-11,14-15H2,1-3H3,(H,29,30)/t17-,18+,22+,23+,25+,26+,27-/m1/s1
• InChIKey: ZZEXTMZBYRIMOX-IGIYZGSOSA-N
• XLogP: 6.37
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.58
LogP ≤ 5	6.37
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 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?

The IUPAC name of 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid (CID 67225312) is 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is C[C@@H]1C=C2C[C@@H](CC(=O)O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@H]12.

What is the InChIKey of 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?

The InChIKey is ZZEXTMZBYRIMOX-IGIYZGSOSA-N. The full InChI is InChI=1S/C27H35NO2/c1-17-13-20-14-18(15-24(29)30)8-10-26(20,2)23-9-11-27(3)21(6-7-22(27)25(17)23)19-5-4-12-28-16-19/h4-6,12-13,16-18,22-23,25H,7-11,14-15H2,1-3H3,(H,29,30)/t17-,18+,22+,23+,25+,26+,27-/m1/s1.

What are the key properties of 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid?

2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid has a molecular weight of 405.58 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid is sourced from PubChem (CID 67225312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).