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

C22H31NO4 — CID 123453665

IUPAC1-(2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCON=C1C=C2C3=CCC(C(C)=O)C3(C)CCC2C2(C)CC(O)C(O)CC12
InChIInChI=1S/C22H31NO4/c1-12(24)14-5-6-15-13-9-18(23-27-4)17-10-19(25)20(26)11-22(17,3)16(13)7-8-21(14,15)2/h6,9,14,16-17,19-20,25-26H,5,7-8,10-11H2,1-4H3
InChIKeyIPGVAZKAQUXIMP-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.02
Rot. Bonds2

About 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

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 (PubChem CID 123453665) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID123453665
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name1-(2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCON=C1C=C2C3=CCC(C(C)=O)C3(C)CCC2C2(C)CC(O)C(O)CC12
InChIInChI=1S/C22H31NO4/c1-12(24)14-5-6-15-13-9-18(23-27-4)17-10-19(25)20(26)11-22(17,3)16(13)7-8-21(14,15)2/h6,9,14,16-17,19-20,25-26H,5,7-8,10-11H2,1-4H3
InChIKeyIPGVAZKAQUXIMP-UHFFFAOYSA-N
XLogP3.02
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
(2R,3S,5S,9S,10S,13R,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 177392492
(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
(6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol
CID 138509868
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)-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,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
CID 90450915
(2R,3S,5S,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
CID 169446202
1-[(5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102093799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON=C1C=C2C3=CCC(C(C)=O)C3(C)CCC2C2(C)CC(O)C(O)CC12.
What is the InChIKey of 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?
The InChIKey is IPGVAZKAQUXIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-12(24)14-5-6-15-13-9-18(23-27-4)17-10-19(25)20(26)11-22(17,3)16(13)7-8-21(14,15)2/h6,9,14,16-17,19-20,25-26H,5,7-8,10-11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 373.49 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123453665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).