[2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

C32H38N2O7 — CID 118913577

IUPAC[2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12ON(C(=O)N(C)c3ccccc3)C[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C
InChIInChI=1S/C32H38N2O7/c1-19(35)40-18-27(38)32-21(17-34(41-32)29(39)33(4)22-8-6-5-7-9-22)15-25-24-11-10-20-14-23(36)12-13-30(20,2)28(24)26(37)16-31(25,32)3/h5-9,12-14,21,24-26,28,37H,10-11,15-18H2,1-4H3/t21-,24?,25?,26?,28?,30-,31-,32-/m0/s1
InChIKeyWDASISVEKPYFGX-XIAATYNVSA-N
MW562.66 g/mol
LogP3.87
Rot. Bonds4

About [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

[2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 118913577) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
PubChem CID118913577
Molecular FormulaC32H38N2O7
Molecular Weight562.66 g/mol
Exact Mass562.27
IUPAC Name[2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12ON(C(=O)N(C)c3ccccc3)C[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C
InChIInChI=1S/C32H38N2O7/c1-19(35)40-18-27(38)32-21(17-34(41-32)29(39)33(4)22-8-6-5-7-9-22)15-25-24-11-10-20-14-23(36)12-13-30(20,2)28(24)26(37)16-31(25,32)3/h5-9,12-14,21,24-26,28,37H,10-11,15-18H2,1-4H3/t21-,24?,25?,26?,28?,30-,31-,32-/m0/s1
InChIKeyWDASISVEKPYFGX-XIAATYNVSA-N
XLogP3.87
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

11-hydroxy-8-(2-hydroxyacetyl)-N,9,13-trimethyl-16-oxo-N-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxamide
CID 76719189
[2-[(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 58187829
[2-[(1S,2S,4R,8R,9S,11S,12S,13R)-6-benzyl-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 53353448
(4S,8R,9S,11S,13R)-6-(furan-2-carbonyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 118913591
(1S,2S,4R,8S,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6-carboxylic acid
CID 67355045
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
[2-oxo-2-[(10R,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 157499837
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
ethyl (1S,2S,4S,8R,9S,11S,12S,13R)-8-(2-acetyloxyacetyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-triene-5-carboxylate
CID 10458612
(1S,2S,4S,8R,9S,11S,12S,13R)-6-(furan-2-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 51001065

Frequently Asked Questions

What is the IUPAC name of [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (CID 118913577) is [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]12ON(C(=O)N(C)c3ccccc3)C[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C.
What is the InChIKey of [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The InChIKey is WDASISVEKPYFGX-XIAATYNVSA-N. The full InChI is InChI=1S/C32H38N2O7/c1-19(35)40-18-27(38)32-21(17-34(41-32)29(39)33(4)22-8-6-5-7-9-22)15-25-24-11-10-20-14-23(36)12-13-30(20,2)28(24)26(37)16-31(25,32)3/h5-9,12-14,21,24-26,28,37H,10-11,15-18H2,1-4H3/t21-,24?,25?,26?,28?,30-,31-,32-/m0/s1.
What are the key properties of [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
[2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 562.66 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-6-[methyl(phenyl)carbamoyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 118913577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).