11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne

C31H40O4 — CID 145342814

About 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne

11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne (PubChem CID 145342814) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne.

Molecular Properties

• Compound Name: 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne
• PubChem CID: 145342814
• Molecular Formula: C31H40O4
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.29
• IUPAC Name: 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne
• SMILES: C#CC.CC.CC12CC(c3ccc4c(c3)OCCO4)C3=C4CCC(=O)C=C4CCC3C1CCC2O
• InChI: InChI=1S/C26H30O4.C3H4.C2H6/c1-26-14-20(16-3-8-22-23(13-16)30-11-10-29-22)25-18-6-4-17(27)12-15(18)2-5-19(25)21(26)7-9-24(26)28;1-3-2;1-2/h3,8,12-13,19-21,24,28H,2,4-7,9-11,14H2,1H3;1H,2H3;1-2H3
• InChIKey: CKLAPDFTPWRJPK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne?

The IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne (CID 145342814) is 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne.

What is the SMILES notation for 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne?

The canonical SMILES for 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne is C#CC.CC.CC12CC(c3ccc4c(c3)OCCO4)C3=C4CCC(=O)C=C4CCC3C1CCC2O.

What is the InChIKey of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne?

The InChIKey is CKLAPDFTPWRJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4.C3H4.C2H6/c1-26-14-20(16-3-8-22-23(13-16)30-11-10-29-22)25-18-6-4-17(27)12-15(18)2-5-19(25)21(26)7-9-24(26)28;1-3-2;1-2/h3,8,12-13,19-21,24,28H,2,4-7,9-11,14H2,1H3;1H,2H3;1-2H3.

What are the key properties of 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne?

11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne has a molecular weight of 476.66 g/mol, XLogP of 6.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne is sourced from PubChem (CID 145342814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).