(8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C23H30N2O2 — CID 131880459

IUPAC(8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOc5ccccn5)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H30N2O2/c1-23-12-11-18-17-8-6-16(25-27-22-4-2-3-13-24-22)14-15(17)5-7-19(18)20(23)9-10-21(23)26/h2-4,13-14,17-21,26H,5-12H2,1H3/t17-,18+,19+,20-,21-,23-/m0/s1
InChIKeySUUBVPGZEBSFBG-ZBVDZRMISA-N
MW366.51 g/mol
LogP4.75
Rot. Bonds2

About (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 131880459) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID131880459
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name(8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOc5ccccn5)CC[C@@H]43)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C23H30N2O2/c1-23-12-11-18-17-8-6-16(25-27-22-4-2-3-13-24-22)14-15(17)5-7-19(18)20(23)9-10-21(23)26/h2-4,13-14,17-21,26H,5-12H2,1H3/t17-,18+,19+,20-,21-,23-/m0/s1
InChIKeySUUBVPGZEBSFBG-ZBVDZRMISA-N
XLogP4.75
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.75
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,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

13-methyl-3-phenoxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 71438193
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
(3E)-13-methyl-3-propylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 155752377
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
(8R,9S,13S,14S,17S)-13-methyl-1,6,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 130324584
(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45376132
13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 2825522
(2R)-17-hydroxy-2,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14170
2-(2-hexoxyphenyl)propanoic acid;(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118646126
2-[(17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxy-N-(pyridin-2-ylmethyl)acetamide
CID 74808497
2-[(Z)-[(10R,13S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-2-ylmethyl)acetamide
CID 42648561

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 131880459) is (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOc5ccccn5)CC[C@@H]43)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is SUUBVPGZEBSFBG-ZBVDZRMISA-N. The full InChI is InChI=1S/C23H30N2O2/c1-23-12-11-18-17-8-6-16(25-27-22-4-2-3-13-24-22)14-15(17)5-7-19(18)20(23)9-10-21(23)26/h2-4,13-14,17-21,26H,5-12H2,1H3/t17-,18+,19+,20-,21-,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 366.51 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-13-methyl-3-pyridin-2-yloxyimino-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 131880459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).