17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H50O2 — CID 14526446

About 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 14526446) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 14526446
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(CCC1OC1(C)C)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC12C
• InChI: InChI=1S/C30H50O2/c1-19(9-14-25-27(4,5)32-25)20-15-16-30(8)23-12-10-21-22(11-13-24(31)26(21,2)3)28(23,6)17-18-29(20,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3
• InChIKey: FKLMMFZHGLDEMF-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 14526446) is 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(CCC1OC1(C)C)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC12C.

What is the InChIKey of 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is FKLMMFZHGLDEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-19(9-14-25-27(4,5)32-25)20-15-16-30(8)23-12-10-21-22(11-13-24(31)26(21,2)3)28(23,6)17-18-29(20,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3.

What are the key properties of 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 442.73 g/mol, XLogP of 7.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 14526446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).