[2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate

C32H39NO6 — CID 58363052

IUPAC[2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate
SMILESCN1CCc2ccc(CC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cc21
InChIInChI=1S/C32H39NO6/c1-30-11-8-22(34)16-21(30)6-7-23-24-9-12-32(38,31(24,2)17-26(35)29(23)30)27(36)18-39-28(37)15-19-4-5-20-10-13-33(3)25(20)14-19/h4-5,8,11,14,16,23-24,26,29,35,38H,6-7,9-10,12-13,15,17-18H2,1-3H3/t23?,24?,26?,29?,30?,31?,32-/m0/s1
InChIKeyPCIOFPZVAAKXMJ-QGCFGJLQSA-N
MW533.67 g/mol
LogP3.34
Rot. Bonds5

About [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate

[2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate (PubChem CID 58363052) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate.

Molecular Properties

Compound Name[2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate
PubChem CID58363052
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Name[2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate
SMILESCN1CCc2ccc(CC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cc21
InChIInChI=1S/C32H39NO6/c1-30-11-8-22(34)16-21(30)6-7-23-24-9-12-32(38,31(24,2)17-26(35)29(23)30)27(36)18-39-28(37)15-19-4-5-20-10-13-33(3)25(20)14-19/h4-5,8,11,14,16,23-24,26,29,35,38H,6-7,9-10,12-13,15,17-18H2,1-3H3/t23?,24?,26?,29?,30?,31?,32-/m0/s1
InChIKeyPCIOFPZVAAKXMJ-QGCFGJLQSA-N
XLogP3.34
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate with MolForge

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Related Compounds

[2-[(17R)-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] 2-[4-(4-methylpiperazin-1-yl)phenyl]acetate
CID 160549403
[2-[(17R)-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] 2-[4-(1-methylpyrazol-3-yl)phenyl]acetate
CID 160538654
[2-[(11S,17R)-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] 2-(3-pyrimidin-2-ylphenyl)acetate
CID 58362980
[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-[(8R,9S,10S,11S,13S,14R,17R)-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 51398077
[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
1-O-[2-[(8S,9S,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] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate
CID 99569989
1-O-[2-[(8S,9R,10R,11S,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] 4-O-(2,5-dioxopyrrolidin-1-yl) butanedioate
CID 124901034
4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 42616217
3-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropane-1-sulfonic acid
CID 57001210
4-[[[4-[2-[(8S,9S,10R,11S,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-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
CID 99569910

Frequently Asked Questions

What is the IUPAC name of [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate?
The IUPAC name of [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate (CID 58363052) is [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate.
What is the SMILES notation for [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate?
The canonical SMILES for [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate is CN1CCc2ccc(CC(=O)OCC(=O)[C@@]3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cc21.
What is the InChIKey of [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate?
The InChIKey is PCIOFPZVAAKXMJ-QGCFGJLQSA-N. The full InChI is InChI=1S/C32H39NO6/c1-30-11-8-22(34)16-21(30)6-7-23-24-9-12-32(38,31(24,2)17-26(35)29(23)30)27(36)18-39-28(37)15-19-4-5-20-10-13-33(3)25(20)14-19/h4-5,8,11,14,16,23-24,26,29,35,38H,6-7,9-10,12-13,15,17-18H2,1-3H3/t23?,24?,26?,29?,30?,31?,32-/m0/s1.
What are the key properties of [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate?
[2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate has a molecular weight of 533.67 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(11S,17R)-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] 2-(1-methyl-2,3-dihydroindol-6-yl)acetate is sourced from PubChem (CID 58363052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).