(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

C19H31NO2 — CID 129448297

IUPAC(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCC(=NO)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H31NO2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21-22H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18-,19+/m0/s1
InChIKeyVHLNMRCAXRWHOK-NPYTYYGGSA-N
MW305.46 g/mol
LogP4.22
Rot. Bonds

About (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 129448297) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID129448297
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCC(=NO)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H31NO2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21-22H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18-,19+/m0/s1
InChIKeyVHLNMRCAXRWHOK-NPYTYYGGSA-N
XLogP4.22
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(3E,5S,8S,9S,10S,13S,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51691398
(3Z,5R,8S,9S,10S,13S,14S,17S)-3-[(E)-[(5R,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124901101
(NZ)-N-[(3Z,5S,8R,9S,10S,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 99569058
N-[(3E,5S,10S,13S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 172916707
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(NZ)-N-[(5S,8S,9S,10R,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 125034504
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
3-(3-aminopropoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75600429
N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide
CID 172934815
(NE)-N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 6154185

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 129448297) is (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CCC(=NO)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is VHLNMRCAXRWHOK-NPYTYYGGSA-N. The full InChI is InChI=1S/C19H31NO2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21-22H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18-,19+/m0/s1.
What are the key properties of (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 305.46 g/mol, XLogP of 4.22, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 129448297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).