(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

C20H27NO3 — CID 20845660

IUPAC(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
SMILESCO/N=C1\CC[C@H]2[C@@H]3CC(OC)c4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C20H27NO3/c1-20-9-8-14-13-5-4-12(22)10-16(13)18(23-2)11-15(14)17(20)6-7-19(20)21-24-3/h4-5,10,14-15,17-18,22H,6-9,11H2,1-3H3/b21-19+/t14-,15-,17+,18?,20+/m1/s1
InChIKeyMXWCKFRFVBEESY-BKNMRANUSA-N
MW329.44 g/mol
LogP4.40
Rot. Bonds2

About (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

(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 (PubChem CID 20845660) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20845660
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(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
SMILESCO/N=C1\CC[C@H]2[C@@H]3CC(OC)c4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C20H27NO3/c1-20-9-8-14-13-5-4-12(22)10-16(13)18(23-2)11-15(14)17(20)6-7-19(20)21-24-3/h4-5,10,14-15,17-18,22H,6-9,11H2,1-3H3/b21-19+/t14-,15-,17+,18?,20+/m1/s1
InChIKeyMXWCKFRFVBEESY-BKNMRANUSA-N
XLogP4.40
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 ≤ 54.40
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,17E)-6-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine
CID 101280448
(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
(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
(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,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
[(6S,8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 102187598
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
(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
(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
3-hydroxy-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 143906778
13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 18315266
(8S,9S,13R,14S,17Z)-13-methyl-17-(methylhydrazinylidene)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 51412421

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/N=C1\CC[C@H]2[C@@H]3CC(OC)c4cc(O)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is MXWCKFRFVBEESY-BKNMRANUSA-N. The full InChI is InChI=1S/C20H27NO3/c1-20-9-8-14-13-5-4-12(22)10-16(13)18(23-2)11-15(14)17(20)6-7-19(20)21-24-3/h4-5,10,14-15,17-18,22H,6-9,11H2,1-3H3/b21-19+/t14-,15-,17+,18?,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.44 g/mol, XLogP of 4.40, 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,17E)-6-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 20845660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).