[1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

C30H42O6 — CID 14781516

About [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

[1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 14781516) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

• Compound Name: [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• PubChem CID: 14781516
• Molecular Formula: C30H42O6
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.30
• IUPAC Name: [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• SMILES: CC(=O)OC1CC2C(C)(C)C(O)CC(OC(C)=O)C2(C)C2CCC3(C)C(=CCC3c3ccoc3)C12C
• InChI: InChI=1S/C30H42O6/c1-17(31)35-25-14-23-27(3,4)24(33)15-26(36-18(2)32)30(23,7)22-10-12-28(5)20(19-11-13-34-16-19)8-9-21(28)29(22,25)6/h9,11,13,16,20,22-26,33H,8,10,12,14-15H2,1-7H3
• InChIKey: XZSOANLYLXCHQM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The IUPAC name of [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 14781516) is [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

What is the SMILES notation for [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The canonical SMILES for [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)OC1CC2C(C)(C)C(O)CC(OC(C)=O)C2(C)C2CCC3(C)C(=CCC3c3ccoc3)C12C.

What is the InChIKey of [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The InChIKey is XZSOANLYLXCHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6/c1-17(31)35-25-14-23-27(3,4)24(33)15-26(36-18(2)32)30(23,7)22-10-12-28(5)20(19-11-13-34-16-19)8-9-21(28)29(22,25)6/h9,11,13,16,20,22-26,33H,8,10,12,14-15H2,1-7H3.

What are the key properties of [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

[1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 498.66 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 14781516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).