1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C22H33NO5 — CID 172934416

IUPAC1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)=O)CC[C@@]23O)C2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C22H33NO5/c1-12(24)13-6-8-22(27)15-9-17(23-28-4)16-10-18(25)19(26)11-20(16,2)14(15)5-7-21(13,22)3/h9,13-14,16,18-19,25-27H,5-8,10-11H2,1-4H3/b23-17+/t13-,14?,16+,18-,19+,20?,21-,22-/m1/s1
InChIKeyZYDROVAZLILMJR-NCTRCHFUSA-N
MW391.51 g/mol
LogP2.21
Rot. Bonds2

About 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 172934416) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID172934416
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)=O)CC[C@@]23O)C2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C22H33NO5/c1-12(24)13-6-8-22(27)15-9-17(23-28-4)16-10-18(25)19(26)11-20(16,2)14(15)5-7-21(13,22)3/h9,13-14,16,18-19,25-27H,5-8,10-11H2,1-4H3/b23-17+/t13-,14?,16+,18-,19+,20?,21-,22-/m1/s1
InChIKeyZYDROVAZLILMJR-NCTRCHFUSA-N
XLogP2.21
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[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

6-methoxyimino-10,13-dimethyl-17-propan-2-yl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 123242026
(2S,3R,5R,10R,13R,14S,17S)-6-methoxyimino-17-[N-methoxy-C-(morpholin-4-ylmethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 157197070
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138503371
(2S,3R,5R,6E,10R,13R,14S,17S)-17-[(E)-C-[[2-ethoxyethyl(methyl)amino]methyl]-N-methoxycarbonimidoyl]-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 138511368
N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
CID 118529955
1-(2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123453665
N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide
CID 123380654
(2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 140802190
2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid
CID 138511252
(14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138509862
(2S,3R,5R,6E,10R,13S,17S)-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol
CID 144963240
(6Z,9R,10R,13R,14S,17R)-6-methoxyimino-10,13-dimethyl-17-[(2S)-6-methyl-3,6-bis(trimethylsilyloxy)heptan-2-yl]-2,3-bis(trimethylsilyloxy)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 20845675

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 172934416) is 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)=O)CC[C@@]23O)C2(C)C[C@H](O)[C@H](O)C[C@@H]12.
What is the InChIKey of 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is ZYDROVAZLILMJR-NCTRCHFUSA-N. The full InChI is InChI=1S/C22H33NO5/c1-12(24)13-6-8-22(27)15-9-17(23-28-4)16-10-18(25)19(26)11-20(16,2)14(15)5-7-21(13,22)3/h9,13-14,16,18-19,25-27H,5-8,10-11H2,1-4H3/b23-17+/t13-,14?,16+,18-,19+,20?,21-,22-/m1/s1.
What are the key properties of 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 391.51 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 172934416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).