[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C42H55NO10 — CID 3063776

IUPAC[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CC(C)c1cccc(O)c(=O)c1.CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C23H32O6.C10H12O2.C9H11NO2/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3;1-7(2)8-4-3-5-9(11)10(12)6-8;1-2-12-9(11)7-3-5-8(10)6-4-7/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3;3-7H,1-2H3,(H,11,12);3-6H,2,10H2,1H3/t16-,17-,18-,20+,21-,22-,23-;;/m0../s1
InChIKeyWWXLGPIPFHPOAJ-NOQYICHDSA-N
MW733.90 g/mol
LogP5.67
Rot. Bonds6

About [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 3063776) has the molecular formula C42H55NO10 and a molecular weight of 733.90 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID3063776
Molecular FormulaC42H55NO10
Molecular Weight733.90 g/mol
Exact Mass733.38
IUPAC Name[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CC(C)c1cccc(O)c(=O)c1.CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C23H32O6.C10H12O2.C9H11NO2/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3;1-7(2)8-4-3-5-9(11)10(12)6-8;1-2-12-9(11)7-3-5-8(10)6-4-7/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3;3-7H,1-2H3,(H,11,12);3-6H,2,10H2,1H3/t16-,17-,18-,20+,21-,22-,23-;;/m0../s1
InChIKeyWWXLGPIPFHPOAJ-NOQYICHDSA-N
XLogP5.67
TPSA190.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one with MolForge

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Related Compounds

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CID 71461235
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-aminophenyl)propanoate
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CID 155526185
Cortisol,21-(2-chloro-4-nitrobenzoate)
CID 176468630
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9892996
[2-[(9R,10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(2-aminophenyl)propanoate
CID 57624768
[(9R,10S,11S,13S,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate
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CID 90719293
(1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylic acid
CID 90753024
methyl (1S,2S,8S,13R,14R,15S,17S)-8-fluoro-2,13,15-trimethyl-14-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]oxy-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-14-carboxylate
CID 91234678

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 3063776) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CC(C)c1cccc(O)c(=O)c1.CCOC(=O)c1ccc(N)cc1.
What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is WWXLGPIPFHPOAJ-NOQYICHDSA-N. The full InChI is InChI=1S/C23H32O6.C10H12O2.C9H11NO2/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3;1-7(2)8-4-3-5-9(11)10(12)6-8;1-2-12-9(11)7-3-5-8(10)6-4-7/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3;3-7H,1-2H3,(H,11,12);3-6H,2,10H2,1H3/t16-,17-,18-,20+,21-,22-,23-;;/m0../s1.
What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 733.90 g/mol, XLogP of 5.67, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;ethyl 4-aminobenzoate;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 3063776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).