10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C27H42O2 — CID 566071

About 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 566071) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• PubChem CID: 566071
• Molecular Formula: C27H42O2
• Molecular Weight: 398.63 g/mol
• Exact Mass: 398.32
• IUPAC Name: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
• SMILES: CC(C)CCCC(C)C1C(=O)CC2C3CC=C4CC(=O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)25-24(29)16-23-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h9,17-18,21-23,25H,6-8,10-16H2,1-5H3
• InChIKey: ITUFROVSFDLLJK-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.63
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 566071) is 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

What is the SMILES notation for 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The canonical SMILES for 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CC(C)CCCC(C)C1C(=O)CC2C3CC=C4CC(=O)CCC4(C)C3CCC21C.

What is the InChIKey of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

The InChIKey is ITUFROVSFDLLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)25-24(29)16-23-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h9,17-18,21-23,25H,6-8,10-16H2,1-5H3.

What are the key properties of 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?

10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 398.63 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 566071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).