[(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

C49H65NO4 — CID 118218797

About [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

[(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 118218797) has the molecular formula C49H65NO4 and a molecular weight of 732.06 g/mol. Its IUPAC name is [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

• Compound Name: [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
• PubChem CID: 118218797
• Molecular Formula: C49H65NO4
• Molecular Weight: 732.06 g/mol
• Exact Mass: 731.49
• IUPAC Name: [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]4CC=C(C5=C(c6cccnc6)[C@@]6(C)CC[C@H]7[C@@H](CC=C8C[C@@H](OC(=O)CC)CC[C@@]87C)[C@@H]6C5)[C@]4(C)CC[C@H]32)C1
• InChI: InChI=1S/C49H65NO4/c1-7-43(51)53-33-17-21-46(3)31(26-33)11-13-35-38-15-16-39(48(38,5)23-19-40(35)46)37-28-42-36-14-12-32-27-34(54-44(52)8-2)18-22-47(32,4)41(36)20-24-49(42,6)45(37)30-10-9-25-50-29-30/h9-12,16,25,29,33-36,38,40-42H,7-8,13-15,17-24,26-28H2,1-6H3/t33-,34+,35-,36-,38-,40-,41+,42+,46-,47+,48-,49+/m1/s1
• InChIKey: HBTCUIHTEVMDDK-ABKVZBMGSA-N
• XLogP: 11.55
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.06
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
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 [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?

The IUPAC name of [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (CID 118218797) is [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

What is the SMILES notation for [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?

The canonical SMILES for [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is CCC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]4CC=C(C5=C(c6cccnc6)[C@@]6(C)CC[C@H]7[C@@H](CC=C8C[C@@H](OC(=O)CC)CC[C@@]87C)[C@@H]6C5)[C@]4(C)CC[C@H]32)C1.

What is the InChIKey of [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?

The InChIKey is HBTCUIHTEVMDDK-ABKVZBMGSA-N. The full InChI is InChI=1S/C49H65NO4/c1-7-43(51)53-33-17-21-46(3)31(26-33)11-13-35-38-15-16-39(48(38,5)23-19-40(35)46)37-28-42-36-14-12-32-27-34(54-44(52)8-2)18-22-47(32,4)41(36)20-24-49(42,6)45(37)30-10-9-25-50-29-30/h9-12,16,25,29,33-36,38,40-42H,7-8,13-15,17-24,26-28H2,1-6H3/t33-,34+,35-,36-,38-,40-,41+,42+,46-,47+,48-,49+/m1/s1.

What are the key properties of [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?

[(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 732.06 g/mol, XLogP of 11.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8S,9R,10S,13R,14R)-17-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-propanoyloxy-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 118218797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).