[(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C28H38O4 — CID 70616119

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 70616119) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 70616119
• Molecular Formula: C28H38O4
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.28
• IUPAC Name: [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCCC=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(=O)CC)C(C)=O
• InChI: InChI=1S/C28H38O4/c1-6-8-9-20-17-24-22-11-10-19-16-21(30)12-14-26(19,4)23(22)13-15-27(24,5)28(20,18(3)29)32-25(31)7-2/h9,12,14,16,22-24H,6-8,10-11,13,15,17H2,1-5H3/t22-,23+,24+,26+,27+,28-/m1/s1
• InChIKey: MJXSSLGNTLTPAH-GOSCKZQVSA-N
• XLogP: 5.91
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 70616119) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCCC=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(=O)CC)C(C)=O.

What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is MJXSSLGNTLTPAH-GOSCKZQVSA-N. The full InChI is InChI=1S/C28H38O4/c1-6-8-9-20-17-24-22-11-10-19-16-21(30)12-14-26(19,4)23(22)13-15-27(24,5)28(20,18(3)29)32-25(31)7-2/h9,12,14,16,22-24H,6-8,10-11,13,15,17H2,1-5H3/t22-,23+,24+,26+,27+,28-/m1/s1.

What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?

[(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 438.61 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-16-butylidene-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 70616119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).