(8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol

C20H27NO3 — CID 131884433

IUPAC(8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol
SMILESCON=C1CC[C@H]2[C@@H]3CCc4c(ccc(OC)c4O)[C@H]3CC[C@]12C
InChIInChI=1S/C20H27NO3/c1-20-11-10-13-12-6-8-17(23-2)19(22)15(12)5-4-14(13)16(20)7-9-18(20)21-24-3/h6,8,13-14,16,22H,4-5,7,9-11H2,1-3H3/t13-,14-,16+,20+/m1/s1
InChIKeyHSTWPOQBTAKMFS-NKSTXHLWSA-N
MW329.44 g/mol
LogP4.26
Rot. Bonds2

About (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol

(8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol (PubChem CID 131884433) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol
PubChem CID131884433
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol
SMILESCON=C1CC[C@H]2[C@@H]3CCc4c(ccc(OC)c4O)[C@H]3CC[C@]12C
InChIInChI=1S/C20H27NO3/c1-20-11-10-13-12-6-8-17(23-2)19(22)15(12)5-4-14(13)16(20)7-9-18(20)21-24-3/h6,8,13-14,16,22H,4-5,7,9-11H2,1-3H3/t13-,14-,16+,20+/m1/s1
InChIKeyHSTWPOQBTAKMFS-NKSTXHLWSA-N
XLogP4.26
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol 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

(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane;(13S,17E)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 172965022
[(8R,9S,13S,14S)-2-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87849864
(8R,9S,13S,14S,17E)-6-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 20845660
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
(13S,17E)-2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 143475293
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
2-[(E)-[(8S,9R,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetic acid
CID 98083554
(8S,9S,11S,13S,14S,17Z)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11-diol
CID 101281744
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 91527693
(8S,9S,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893682
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol?
The IUPAC name of (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol (CID 131884433) is (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol.
What is the SMILES notation for (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol?
The canonical SMILES for (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol is CON=C1CC[C@H]2[C@@H]3CCc4c(ccc(OC)c4O)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol?
The InChIKey is HSTWPOQBTAKMFS-NKSTXHLWSA-N. The full InChI is InChI=1S/C20H27NO3/c1-20-11-10-13-12-6-8-17(23-2)19(22)15(12)5-4-14(13)16(20)7-9-18(20)21-24-3/h6,8,13-14,16,22H,4-5,7,9-11H2,1-3H3/t13-,14-,16+,20+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol?
(8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol has a molecular weight of 329.44 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-ol is sourced from PubChem (CID 131884433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).