(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate

C31H35NO5 — CID 76830940

About (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate

(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate (PubChem CID 76830940) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate
• PubChem CID: 76830940
• Molecular Formula: C31H35NO5
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.25
• IUPAC Name: (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate
• SMILES: CC12CCC(OC(=O)c3cc(O)c(O)c(O)c3)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12
• InChI: InChI=1S/C31H35NO5/c1-30-11-9-21(37-29(36)19-14-26(33)28(35)27(34)15-19)16-20(30)5-6-22-24-8-7-23(18-4-3-13-32-17-18)31(24,2)12-10-25(22)30/h3-5,7,13-15,17,21-22,24-25,33-35H,6,8-12,16H2,1-2H3
• InChIKey: PINNADVYQIAFRA-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 99.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate?

The IUPAC name of (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate (CID 76830940) is (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate.

What is the SMILES notation for (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate?

The canonical SMILES for (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate is CC12CCC(OC(=O)c3cc(O)c(O)c(O)c3)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12.

What is the InChIKey of (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate?

The InChIKey is PINNADVYQIAFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c1-30-11-9-21(37-29(36)19-14-26(33)28(35)27(34)15-19)16-20(30)5-6-22-24-8-7-23(18-4-3-13-32-17-18)31(24,2)12-10-25(22)30/h3-5,7,13-15,17,21-22,24-25,33-35H,6,8-12,16H2,1-2H3.

What are the key properties of (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate?

(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate has a molecular weight of 501.62 g/mol, XLogP of 6.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 76830940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).