[2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid

C27H36O7 — CID 177144803

IUPAC[2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid
SMILESCCC(=O)O.CCC(=O)OCC(=O)C1CCC2C3CC=C4C=C(O)C=CC4(C)C3C(=O)CC12C
InChIInChI=1S/C24H30O5.C3H6O2/c1-4-21(28)29-13-20(27)18-8-7-17-16-6-5-14-11-15(25)9-10-23(14,2)22(16)19(26)12-24(17,18)3;1-2-3(4)5/h5,9-11,16-18,22,25H,4,6-8,12-13H2,1-3H3;2H2,1H3,(H,4,5)
InChIKeyIGJBXZYPTJYZAS-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.58
Rot. Bonds5

About [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid

[2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid (PubChem CID 177144803) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid.

Molecular Properties

Compound Name[2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid
PubChem CID177144803
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Name[2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid
SMILESCCC(=O)O.CCC(=O)OCC(=O)C1CCC2C3CC=C4C=C(O)C=CC4(C)C3C(=O)CC12C
InChIInChI=1S/C24H30O5.C3H6O2/c1-4-21(28)29-13-20(27)18-8-7-17-16-6-5-14-11-15(25)9-10-23(14,2)22(16)19(26)12-24(17,18)3;1-2-3(4)5/h5,9-11,16-18,22,25H,4,6-8,12-13H2,1-3H3;2H2,1H3,(H,4,5)
InChIKeyIGJBXZYPTJYZAS-UHFFFAOYSA-N
XLogP4.58
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid with MolForge

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Related Compounds

[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
(8S,9S,10R,13S,14S,17S)-17-[2-(methoxymethoxy)acetyl]-10,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 151578808
1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate
CID 163855794
[2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 57128322
hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal
CID 177144795
[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 166842939
[2-[(3R,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124514936
(5S,8S,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 10853922
17-acetyl-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 4272416
acetaldehyde;(6S,9S,14S)-11-hydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142963407
[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulfate
CID 172879917
[2-[(7R,8S,9S,10R,13S,14S,17S)-7-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 16657483

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid?
The IUPAC name of [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid (CID 177144803) is [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid.
What is the SMILES notation for [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid?
The canonical SMILES for [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid is CCC(=O)O.CCC(=O)OCC(=O)C1CCC2C3CC=C4C=C(O)C=CC4(C)C3C(=O)CC12C.
What is the InChIKey of [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid?
The InChIKey is IGJBXZYPTJYZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5.C3H6O2/c1-4-21(28)29-13-20(27)18-8-7-17-16-6-5-14-11-15(25)9-10-23(14,2)22(16)19(26)12-24(17,18)3;1-2-3(4)5/h5,9-11,16-18,22,25H,4,6-8,12-13H2,1-3H3;2H2,1H3,(H,4,5).
What are the key properties of [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid?
[2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid has a molecular weight of 472.58 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid is sourced from PubChem (CID 177144803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).