(2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid

C36H57ClO8 — CID 11273784

IUPAC(2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid
SMILESCC(=O)OC1CC2(C)C(CCC3C4(C)CCC(O)C(C)C4C(OC(=O)C(C)(C)CCl)C(O)C32C)/C1=C(\CCCC(C)C)C(=O)O
InChIInChI=1S/C36H57ClO8/c1-19(2)11-10-12-22(31(41)42)27-23-13-14-26-34(7)16-15-24(39)20(3)28(34)29(45-32(43)33(5,6)18-37)30(40)36(26,9)35(23,8)17-25(27)44-21(4)38/h19-20,23-26,28-30,39-40H,10-18H2,1-9H3,(H,41,42)/b27-22-
InChIKeyKUJUZOSOELKDPS-QYQHSDTDSA-N
MW653.30 g/mol
LogP6.53
Rot. Bonds9

About (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid

(2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid (PubChem CID 11273784) has the molecular formula C36H57ClO8 and a molecular weight of 653.30 g/mol. Its IUPAC name is (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid.

Molecular Properties

Compound Name(2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid
PubChem CID11273784
Molecular FormulaC36H57ClO8
Molecular Weight653.30 g/mol
Exact Mass652.37
IUPAC Name(2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid
SMILESCC(=O)OC1CC2(C)C(CCC3C4(C)CCC(O)C(C)C4C(OC(=O)C(C)(C)CCl)C(O)C32C)/C1=C(\CCCC(C)C)C(=O)O
InChIInChI=1S/C36H57ClO8/c1-19(2)11-10-12-22(31(41)42)27-23-13-14-26-34(7)16-15-24(39)20(3)28(34)29(45-32(43)33(5,6)18-37)30(40)36(26,9)35(23,8)17-25(27)44-21(4)38/h19-20,23-26,28-30,39-40H,10-18H2,1-9H3,(H,41,42)/b27-22-
InChIKeyKUJUZOSOELKDPS-QYQHSDTDSA-N
XLogP6.53
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.30
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid?
The IUPAC name of (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid (CID 11273784) is (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid.
What is the SMILES notation for (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid?
The canonical SMILES for (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid is CC(=O)OC1CC2(C)C(CCC3C4(C)CCC(O)C(C)C4C(OC(=O)C(C)(C)CCl)C(O)C32C)/C1=C(\CCCC(C)C)C(=O)O.
What is the InChIKey of (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid?
The InChIKey is KUJUZOSOELKDPS-QYQHSDTDSA-N. The full InChI is InChI=1S/C36H57ClO8/c1-19(2)11-10-12-22(31(41)42)27-23-13-14-26-34(7)16-15-24(39)20(3)28(34)29(45-32(43)33(5,6)18-37)30(40)36(26,9)35(23,8)17-25(27)44-21(4)38/h19-20,23-26,28-30,39-40H,10-18H2,1-9H3,(H,41,42)/b27-22-.
What are the key properties of (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid?
(2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid has a molecular weight of 653.30 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoic acid is sourced from PubChem (CID 11273784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).