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

C27H35NO2 — CID 144878648

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

[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 144878648) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
• PubChem CID: 144878648
• Molecular Formula: C27H35NO2
• Molecular Weight: 405.58 g/mol
• Exact Mass: 405.27
• IUPAC Name: [(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
• SMILES: CCC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
• InChI: InChI=1S/C27H35NO2/c1-4-25(29)30-20-11-13-26(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/h5-7,9,15,17,20-21,23-24H,4,8,10-14,16H2,1-3H3/t20?,21-,23-,24-,26-,27+/m0/s1
• InChIKey: VMXJMFCFBUTILN-CJXOIOOKSA-N
• XLogP: 6.36
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.58
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (CID 144878648) is [(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

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

The canonical SMILES for [(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is CCC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.

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

The InChIKey is VMXJMFCFBUTILN-CJXOIOOKSA-N. The full InChI is InChI=1S/C27H35NO2/c1-4-25(29)30-20-11-13-26(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/h5-7,9,15,17,20-21,23-24H,4,8,10-14,16H2,1-3H3/t20?,21-,23-,24-,26-,27+/m0/s1.

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

[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 405.58 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 144878648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).