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

C32H48O5 — CID 14137634

IUPAC(E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILESCC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)CC/C=C(\C)C(=O)O)CC(O)C4(C)C3=CCC2C1(C)C
InChIInChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-26(34)32(8)23-12-13-25-29(4,5)27(37-21(3)33)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+
InChIKeyNXZJPJLQVAKBTH-RGVLZGJSSA-N
MW512.73 g/mol
LogP6.86
Rot. Bonds6

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

(E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (PubChem CID 14137634) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
PubChem CID14137634
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILESCC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)CC/C=C(\C)C(=O)O)CC(O)C4(C)C3=CCC2C1(C)C
InChIInChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-26(34)32(8)23-12-13-25-29(4,5)27(37-21(3)33)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+
InChIKeyNXZJPJLQVAKBTH-RGVLZGJSSA-N
XLogP6.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
The IUPAC name of (E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (CID 14137634) is (E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid.
What is the SMILES notation for (E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
The canonical SMILES for (E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)CC/C=C(\C)C(=O)O)CC(O)C4(C)C3=CCC2C1(C)C.
What is the InChIKey of (E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
The InChIKey is NXZJPJLQVAKBTH-RGVLZGJSSA-N. The full InChI is InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-26(34)32(8)23-12-13-25-29(4,5)27(37-21(3)33)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+.
What are the key properties of (E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?
(E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid has a molecular weight of 512.73 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is sourced from PubChem (CID 14137634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).