17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H50O2 — CID 163067889

About 17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163067889) 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)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 163067889
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: 17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(=CCC1OC1(C)C)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC12C
• InChI: InChI=1S/C30H50O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h9,20-25,31H,10-18H2,1-8H3
• InChIKey: ZZIAGVWGLLNVAV-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• 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)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163067889) is 17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(=CCC1OC1(C)C)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC12C.

What is the InChIKey of 17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

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

What are the key properties of 17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 442.73 g/mol, XLogP of 7.55, 3 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)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163067889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).