(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H32O — CID 70571866

About (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70571866) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 70571866
• Molecular Formula: C22H32O
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.25
• IUPAC Name: (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=CCC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1=O
• InChI: InChI=1S/C22H32O/c1-4-6-15-14-22(3)16(13-20(15)23)8-9-17-18-7-5-11-21(18,2)12-10-19(17)22/h4,14,16-19H,1,5-13H2,2-3H3/t16-,17-,18-,19-,21-,22-/m0/s1
• InChIKey: FFKUAEWQNNWMNT-BLQWBTBKSA-N
• XLogP: 5.71
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	312.50
LogP ≤ 5	5.71
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 (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 70571866) is (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C=CCC1=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)CC1=O.

What is the InChIKey of (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is FFKUAEWQNNWMNT-BLQWBTBKSA-N. The full InChI is InChI=1S/C22H32O/c1-4-6-15-14-22(3)16(13-20(15)23)8-9-17-18-7-5-11-21(18,2)12-10-19(17)22/h4,14,16-19H,1,5-13H2,2-3H3/t16-,17-,18-,19-,21-,22-/m0/s1.

What are the key properties of (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 312.50 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70571866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).