[[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide

C19H33N3O — CID 163172154

IUPAC[[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
SMILESC[C@]12CC[C@@H](N[NH+]=[N-])C[C@@H]1CC[C@H]1[C@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C19H33N3O/c1-18-9-7-13(21-22-20)11-12(18)3-4-14-15-5-6-17(23)19(15,2)10-8-16(14)18/h12-17,22-23H,3-11H2,1-2H3,(H-,20,21)/t12-,13+,14-,15+,16-,17+,18-,19-/m0/s1
InChIKeyVULCSBJUSKJPAG-MQJSTHQHSA-N
MW319.49 g/mol
LogP2.37
Rot. Bonds2

About [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide

[[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide (PubChem CID 163172154) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide.

Molecular Properties

Compound Name[[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
PubChem CID163172154
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name[[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
SMILESC[C@]12CC[C@@H](N[NH+]=[N-])C[C@@H]1CC[C@H]1[C@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C19H33N3O/c1-18-9-7-13(21-22-20)11-12(18)3-4-14-15-5-6-17(23)19(15,2)10-8-16(14)18/h12-17,22-23H,3-11H2,1-2H3,(H-,20,21)/t12-,13+,14-,15+,16-,17+,18-,19-/m0/s1
InChIKeyVULCSBJUSKJPAG-MQJSTHQHSA-N
XLogP2.37
TPSA68.53 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide with MolForge

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Related Compounds

(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(3R,5R,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99574477
(3S,5S,8S,9R,10S,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900061
(5S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 117066476
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
[(3R,5S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]azanium chloride
CID 44658087

Frequently Asked Questions

What is the IUPAC name of [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide?
The IUPAC name of [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide (CID 163172154) is [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide.
What is the SMILES notation for [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide?
The canonical SMILES for [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide is C[C@]12CC[C@@H](N[NH+]=[N-])C[C@@H]1CC[C@H]1[C@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide?
The InChIKey is VULCSBJUSKJPAG-MQJSTHQHSA-N. The full InChI is InChI=1S/C19H33N3O/c1-18-9-7-13(21-22-20)11-12(18)3-4-14-15-5-6-17(23)19(15,2)10-8-16(14)18/h12-17,22-23H,3-11H2,1-2H3,(H-,20,21)/t12-,13+,14-,15+,16-,17+,18-,19-/m0/s1.
What are the key properties of [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide?
[[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide has a molecular weight of 319.49 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide is sourced from PubChem (CID 163172154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).