2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid

C32H50O4 — CID 71207558

IUPAC2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid
SMILESCC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)O)C1(C)CC3
InChIInChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)
InChIKeyFIWGZIBLJWZUEA-UHFFFAOYSA-N
MW498.75 g/mol
LogP8.11
Rot. Bonds6

About 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid

2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid (PubChem CID 71207558) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid
PubChem CID71207558
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid
SMILESCC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)O)C1(C)CC3
InChIInChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)
InChIKeyFIWGZIBLJWZUEA-UHFFFAOYSA-N
XLogP8.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid?
The IUPAC name of 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid (CID 71207558) is 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid.
What is the SMILES notation for 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid?
The canonical SMILES for 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid is CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)O)C1(C)CC3.
What is the InChIKey of 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid?
The InChIKey is FIWGZIBLJWZUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35).
What are the key properties of 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid?
2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid has a molecular weight of 498.75 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid is sourced from PubChem (CID 71207558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).