3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane

C29H50O2 — CID 168939421

About 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane

3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane (PubChem CID 168939421) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane.

Molecular Properties

• Compound Name: 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane
• PubChem CID: 168939421
• Molecular Formula: C29H50O2
• Molecular Weight: 430.72 g/mol
• Exact Mass: 430.38
• IUPAC Name: 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane
• SMILES: CC.CC12CCCCC1=CCC1C2CCC2(C)C(CCCC3(O)CCCOC3)CCC12
• InChI: InChI=1S/C27H44O2.C2H6/c1-25-14-4-3-7-20(25)9-11-22-23-12-10-21(26(23,2)17-13-24(22)25)8-5-15-27(28)16-6-18-29-19-27;1-2/h9,21-24,28H,3-8,10-19H2,1-2H3;1-2H3
• InChIKey: OZEPYNJCBMZPHY-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.72
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
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 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane?

The IUPAC name of 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane (CID 168939421) is 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane.

What is the SMILES notation for 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane?

The canonical SMILES for 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane is CC.CC12CCCCC1=CCC1C2CCC2(C)C(CCCC3(O)CCCOC3)CCC12.

What is the InChIKey of 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane?

The InChIKey is OZEPYNJCBMZPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2.C2H6/c1-25-14-4-3-7-20(25)9-11-22-23-12-10-21(26(23,2)17-13-24(22)25)8-5-15-27(28)16-6-18-29-19-27;1-2/h9,21-24,28H,3-8,10-19H2,1-2H3;1-2H3.

What are the key properties of 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane?

3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane has a molecular weight of 430.72 g/mol, XLogP of 7.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]oxan-3-ol;ethane is sourced from PubChem (CID 168939421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).