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

C34H41NO5 — CID 86293610

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

benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate (PubChem CID 86293610) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate.

Molecular Properties

• Compound Name: benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
• PubChem CID: 86293610
• Molecular Formula: C34H41NO5
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.30
• IUPAC Name: benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
• SMILES: CCOC(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(c4cccnc4)=CCC32)C1.O=C(O)c1ccccc1
• InChI: InChI=1S/C27H35NO3.C7H6O2/c1-4-30-25(29)31-20-11-13-26(2)19(16-20)7-8-21-23-10-9-22(18-6-5-15-28-17-18)27(23,3)14-12-24(21)26;8-7(9)6-4-2-1-3-5-6/h5-7,9,15,17,20-21,23-24H,4,8,10-14,16H2,1-3H3;1-5H,(H,8,9)/t20?,21?,23?,24?,26-,27+;/m0./s1
• InChIKey: VLUUASUYPRBRDA-IAWIITSTSA-N
• XLogP: 7.96
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate?

The IUPAC name of benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate (CID 86293610) is benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate.

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

The canonical SMILES for benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate is CCOC(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(c4cccnc4)=CCC32)C1.O=C(O)c1ccccc1.

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

The InChIKey is VLUUASUYPRBRDA-IAWIITSTSA-N. The full InChI is InChI=1S/C27H35NO3.C7H6O2/c1-4-30-25(29)31-20-11-13-26(2)19(16-20)7-8-21-23-10-9-22(18-6-5-15-28-17-18)27(23,3)14-12-24(21)26;8-7(9)6-4-2-1-3-5-6/h5-7,9,15,17,20-21,23-24H,4,8,10-14,16H2,1-3H3;1-5H,(H,8,9)/t20?,21?,23?,24?,26-,27+;/m0./s1.

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

benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate has a molecular weight of 543.70 g/mol, XLogP of 7.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate is sourced from PubChem (CID 86293610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).