2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

C23H34N2O5 — CID 71440103

IUPAC2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCON=C1C=C2CCC3C(C(=NOC)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1
InChIInChI=1S/C23H34N2O5/c1-21-9-7-15(24-29-3)11-14(21)5-6-16-17-8-10-23(28,19(27)13-26)22(17,2)12-18(20(16)21)25-30-4/h11,16-17,20,26,28H,5-10,12-13H2,1-4H3
InChIKeyRYMFWQCUJITHAE-UHFFFAOYSA-N
MW418.53 g/mol
LogP2.86
Rot. Bonds4

About 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 71440103) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID71440103
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCON=C1C=C2CCC3C(C(=NOC)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1
InChIInChI=1S/C23H34N2O5/c1-21-9-7-15(24-29-3)11-14(21)5-6-16-17-8-10-23(28,19(27)13-26)22(17,2)12-18(20(16)21)25-30-4/h11,16-17,20,26,28H,5-10,12-13H2,1-4H3
InChIKeyRYMFWQCUJITHAE-UHFFFAOYSA-N
XLogP2.86
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;sulfuric acid
CID 67204498
3-methoxyimino-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 530047
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
(8S,9S,10R,13S,14S,17R)-1,2-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 91927779
(8S,10R,13S,17R)-3-amino-17-hydroxy-17-(2-hydroxyacetyl)-2-methanimidoyl-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one
CID 142968317
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
acetic acid;bis((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one)
CID 68514284
(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine
CID 91743381

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 71440103) is 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is CON=C1C=C2CCC3C(C(=NOC)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1.
What is the InChIKey of 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is RYMFWQCUJITHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-21-9-7-15(24-29-3)11-14(21)5-6-16-17-8-10-23(28,19(27)13-26)22(17,2)12-18(20(16)21)25-30-4/h11,16-17,20,26,28H,5-10,12-13H2,1-4H3.
What are the key properties of 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 418.53 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 71440103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).