[(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

C28H36O4 — CID 57275786

About [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

[(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 57275786) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

• Compound Name: [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
• PubChem CID: 57275786
• Molecular Formula: C28H36O4
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.26
• IUPAC Name: [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
• SMILES: C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(=O)CCC)C(C)=O)[C@@]2(C)C(=C)C(=C)C(=O)C=C12
• InChI: InChI=1S/C28H36O4/c1-8-9-25(31)32-28(19(5)29)13-11-21-20-14-16(2)23-15-24(30)17(3)18(4)27(23,7)22(20)10-12-26(21,28)6/h15,20-22H,2-4,8-14H2,1,5-7H3/t20-,21-,22-,26-,27+,28-/m0/s1
• InChIKey: CISZDRGESWBFBO-VBHQFBPJSA-N
• XLogP: 5.69
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?

The IUPAC name of [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 57275786) is [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.

What is the SMILES notation for [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?

The canonical SMILES for [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@]3(OC(=O)CCC)C(C)=O)[C@@]2(C)C(=C)C(=C)C(=O)C=C12.

What is the InChIKey of [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?

The InChIKey is CISZDRGESWBFBO-VBHQFBPJSA-N. The full InChI is InChI=1S/C28H36O4/c1-8-9-25(31)32-28(19(5)29)13-11-21-20-14-16(2)23-15-24(30)17(3)18(4)27(23,7)22(20)10-12-26(21,28)6/h15,20-22H,2-4,8-14H2,1,5-7H3/t20-,21-,22-,26-,27+,28-/m0/s1.

What are the key properties of [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?

[(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 436.59 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 57275786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).