(3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C21H31NO2 — CID 71456226

IUPAC(3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,12,16-19,23-24H,4-8,10-11,13H2,1-2H3/b14-9-,22-12-/t16-,17-,18?,19-,20+,21-/m0/s1
InChIKeyPISNLBSRVGDYRY-KURRUYSQSA-N
MW329.48 g/mol
LogP4.70
Rot. Bonds1

About (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 71456226) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID71456226
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,12,16-19,23-24H,4-8,10-11,13H2,1-2H3/b14-9-,22-12-/t16-,17-,18?,19-,20+,21-/m0/s1
InChIKeyPISNLBSRVGDYRY-KURRUYSQSA-N
XLogP4.70
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.70
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 (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetaldehyde
CID 11906033
(3S,8S,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14731523
(17E)-17-(methoxymethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134877274
(3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 140688079
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8R,10R,13S,17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 139332931
(17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 13085471
(1E)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]ethanolate
CID 162496796
(3S,10R,13S,17E)-10,13-dimethyl-17-(methylhydrazinylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71289828

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 71456226) is (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is PISNLBSRVGDYRY-KURRUYSQSA-N. The full InChI is InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h3,9,12,16-19,23-24H,4-8,10-11,13H2,1-2H3/b14-9-,22-12-/t16-,17-,18?,19-,20+,21-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 329.48 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,17Z)-17-[(2Z)-2-hydroxyiminoethylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 71456226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).