(14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C27H40O — CID 143505004

About (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 143505004) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 143505004
• Molecular Formula: C27H40O
• Molecular Weight: 380.62 g/mol
• Exact Mass: 380.31
• IUPAC Name: (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4=CC(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,17,19,23-25H,6,8-9,11-16H2,1-5H3/t19-,23-,24+,25?,26?,27?/m1/s1
• InChIKey: CEAHOBSZGYSEOA-VSUYDEGGSA-N
• XLogP: 7.44
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.62
LogP ≤ 5	7.44
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 (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 143505004) is (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4=CC(=O)CCC4(C)C3CCC12C.

What is the InChIKey of (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is CEAHOBSZGYSEOA-VSUYDEGGSA-N. The full InChI is InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,17,19,23-25H,6,8-9,11-16H2,1-5H3/t19-,23-,24+,25?,26?,27?/m1/s1.

What are the key properties of (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?

(14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 380.62 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 143505004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).