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

C20H29NO2 — CID 86594671

IUPAC(3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=C[C@@H]1CC2=C/C(=N\O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIInChI=1S/C20H29NO2/c1-3-12-10-13-11-14(21-23)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)22/h3,11-12,15-19,22-23H,1,4-10H2,2H3/b21-14-/t12-,15+,16-,17+,18+,19-,20+/m1/s1
InChIKeyMAWGVFBOGSOPMH-XLMRFFAFSA-N
MW315.46 g/mol
LogP4.16
Rot. Bonds1

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

(3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 86594671) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID86594671
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC=C[C@@H]1CC2=C/C(=N\O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIInChI=1S/C20H29NO2/c1-3-12-10-13-11-14(21-23)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)22/h3,11-12,15-19,22-23H,1,4-10H2,2H3/b21-14-/t12-,15+,16-,17+,18+,19-,20+/m1/s1
InChIKeyMAWGVFBOGSOPMH-XLMRFFAFSA-N
XLogP4.16
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-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

(8R,9S,10R,13S,14S)-17-hydroxy-13-methyl-7-prop-1-enyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57254417
(8R,9S,13R,14S,17S)-7-ethenyl-13,17-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59294664
[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 86759646
(7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 25124607
(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
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
[(1R,2R,4R,6R,7R,11R,14E,18R)-14-hydroxyimino-7,18-dimethyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-enyl]methanol
CID 89275723
(7S,8S,9S,10R,13S,14S,17S)-17-hydroxy-7-(4-methoxyphenyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139756983
(3E,8R,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5488209
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 86594671) is (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-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 (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C=C[C@@H]1CC2=C/C(=N\O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21.
What is the InChIKey of (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is MAWGVFBOGSOPMH-XLMRFFAFSA-N. The full InChI is InChI=1S/C20H29NO2/c1-3-12-10-13-11-14(21-23)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)22/h3,11-12,15-19,22-23H,1,4-10H2,2H3/b21-14-/t12-,15+,16-,17+,18+,19-,20+/m1/s1.
What are the key properties of (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 315.46 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7S,8R,9S,10R,13S,14S,17S)-7-ethenyl-3-hydroxyimino-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 86594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).