[(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C25H36O4 — CID 58872609

About [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 58872609) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 58872609
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: C/C=C\[C@]12CC[C@H](OC(C)=O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(C)=O
• InChI: InChI=1S/C25H36O4/c1-5-12-25-14-10-19(28-16(2)26)15-18(25)6-7-20-21-8-9-23(29-17(3)27)24(21,4)13-11-22(20)25/h5-6,12,19-23H,7-11,13-15H2,1-4H3/b12-5-/t19-,20?,21?,22?,23-,24-,25-/m0/s1
• InChIKey: SNXNROOCLVVHOP-UHQGHKQQSA-N
• XLogP: 5.37
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	5.37
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 [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 58872609) is [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is C/C=C\[C@]12CC[C@H](OC(C)=O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(C)=O.

What is the InChIKey of [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is SNXNROOCLVVHOP-UHQGHKQQSA-N. The full InChI is InChI=1S/C25H36O4/c1-5-12-25-14-10-19(28-16(2)26)15-18(25)6-7-20-21-8-9-23(29-17(3)27)24(21,4)13-11-22(20)25/h5-6,12,19-23H,7-11,13-15H2,1-4H3/b12-5-/t19-,20?,21?,22?,23-,24-,25-/m0/s1.

What are the key properties of [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 400.56 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 58872609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).