(17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

C25H42O3 — CID 22895647

About (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

(17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 22895647) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

• Compound Name: (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
• PubChem CID: 22895647
• Molecular Formula: C25H42O3
• Molecular Weight: 390.61 g/mol
• Exact Mass: 390.31
• IUPAC Name: (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
• SMILES: CCC(C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C25H42O3/c1-6-15(2)20-9-10-21-19-8-7-17-13-18(28-16(3)26)11-12-24(17,4)22(19)14-23(27)25(20,21)5/h15,17-23,27H,6-14H2,1-5H3
• InChIKey: JJZJQOBRGUJLCB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?

The IUPAC name of (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate (CID 22895647) is (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate.

What is the SMILES notation for (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?

The canonical SMILES for (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate is CCC(C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3CC(O)C12C.

What is the InChIKey of (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?

The InChIKey is JJZJQOBRGUJLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-6-15(2)20-9-10-21-19-8-7-17-13-18(28-16(3)26)11-12-24(17,4)22(19)14-23(27)25(20,21)5/h15,17-23,27H,6-14H2,1-5H3.

What are the key properties of (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?

(17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 390.61 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17-butan-2-yl-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 22895647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).