[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C27H42O4 — CID 101160154

About [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 101160154) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 101160154
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H42O4/c1-7-16(2)21-8-9-22-25-23(11-13-27(21,22)6)26(5)12-10-20(30-17(3)28)14-19(26)15-24(25)31-18(4)29/h7,16,19-25H,1,8-15H2,2-6H3/t16-,19-,20+,21+,22-,23-,24+,25-,26-,27+/m0/s1
• InChIKey: WCDPVSSBOCZUNL-JDHYSTKKSA-N
• XLogP: 5.94
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	5.94
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 [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 101160154) is [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is WCDPVSSBOCZUNL-JDHYSTKKSA-N. The full InChI is InChI=1S/C27H42O4/c1-7-16(2)21-8-9-22-25-23(11-13-27(21,22)6)26(5)12-10-20(30-17(3)28)14-19(26)15-24(25)31-18(4)29/h7,16,19-25H,1,8-15H2,2-6H3/t16-,19-,20+,21+,22-,23-,24+,25-,26-,27+/m0/s1.

What are the key properties of [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 430.63 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 101160154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).