(9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C25H40O — CID 174179245

About (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 174179245) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 174179245
• Molecular Formula: C25H40O
• Molecular Weight: 356.59 g/mol
• Exact Mass: 356.31
• IUPAC Name: (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC(C)/C=C/[C@@]1(C)CC[C@H]2C3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C25H40O/c1-17(2)8-12-23(3)13-10-22-20-7-6-18-16-19(26)9-14-24(18,4)21(20)11-15-25(22,23)5/h8,12,17-18,20-22H,6-7,9-11,13-16H2,1-5H3/b12-8+/t18?,20?,21-,22-,23-,24-,25-/m0/s1
• InChIKey: AUGPZTYWBSQSOS-TYZPKYFSSA-N
• XLogP: 6.82
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.59
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 174179245) is (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)/C=C/[C@@]1(C)CC[C@H]2C3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is AUGPZTYWBSQSOS-TYZPKYFSSA-N. The full InChI is InChI=1S/C25H40O/c1-17(2)8-12-23(3)13-10-22-20-7-6-18-16-19(26)9-14-24(18,4)21(20)11-15-25(22,23)5/h8,12,17-18,20-22H,6-7,9-11,13-16H2,1-5H3/b12-8+/t18?,20?,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

(9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 356.59 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10S,13S,14S,17R)-10,13,17-trimethyl-17-[(E)-3-methylbut-1-enyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 174179245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).