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

C30H50O2 — CID 72971859

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

2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane (PubChem CID 72971859) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane
• PubChem CID: 72971859
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCC5CO5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C30H50O2/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(31-18-24-19-32-24)13-15-29(22,4)28(25)14-16-30(26,27)5/h9,20-21,23-28H,6-8,10-19H2,1-5H3
• InChIKey: RWLMNXRIODTRLZ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
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 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane?

The IUPAC name of 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane (CID 72971859) is 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane.

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

The canonical SMILES for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCC5CO5)CCC4(C)C3CCC12C.

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

The InChIKey is RWLMNXRIODTRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-23(31-18-24-19-32-24)13-15-29(22,4)28(25)14-16-30(26,27)5/h9,20-21,23-28H,6-8,10-19H2,1-5H3.

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

2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane has a molecular weight of 442.73 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]oxirane is sourced from PubChem (CID 72971859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).