(10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol

C19H26N2O — CID 91316974

IUPAC(10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILES[H]/N=N/C1C=C[C@@]2(C)C(=C1)C=CC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C19H26N2O/c1-18-9-7-13(21-20)11-12(18)3-4-14-15-5-6-17(22)19(15,2)10-8-16(14)18/h3-4,7,9,11,13-17,20,22H,5-6,8,10H2,1-2H3/b21-20+/t13?,14?,15?,16?,17-,18-,19-/m0/s1
InChIKeyWHQGKDZOWUVMHQ-ABPOPSFESA-N
MW298.43 g/mol
LogP4.26
Rot. Bonds1

About (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol

(10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol (PubChem CID 91316974) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
PubChem CID91316974
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name(10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILES[H]/N=N/C1C=C[C@@]2(C)C(=C1)C=CC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C19H26N2O/c1-18-9-7-13(21-20)11-12(18)3-4-14-15-5-6-17(22)19(15,2)10-8-16(14)18/h3-4,7,9,11,13-17,20,22H,5-6,8,10H2,1-2H3/b21-20+/t13?,14?,15?,16?,17-,18-,19-/m0/s1
InChIKeyWHQGKDZOWUVMHQ-ABPOPSFESA-N
XLogP4.26
TPSA56.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11529982
(3S,8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708618
(3E,8R,9S,10R,13S,14S,17S)-3-hydrazinylidene-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-4,17-diol
CID 11587714
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708059
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708514
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566
(8S,9S,10R,13R,14S,17R)-10,13,17-trimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene
CID 11492722
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055849
(8R,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 90954980
(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11551008
N-[(8R,9S,10S,13S,14S,17S)-2-fluoro-17-hydroxy-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-4-yl]acetamide
CID 67733777

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol (CID 91316974) is (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol is [H]/N=N/C1C=C[C@@]2(C)C(=C1)C=CC1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is WHQGKDZOWUVMHQ-ABPOPSFESA-N. The full InChI is InChI=1S/C19H26N2O/c1-18-9-7-13(21-20)11-12(18)3-4-14-15-5-6-17(22)19(15,2)10-8-16(14)18/h3-4,7,9,11,13-17,20,22H,5-6,8,10H2,1-2H3/b21-20+/t13?,14?,15?,16?,17-,18-,19-/m0/s1.
What are the key properties of (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
(10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 298.43 g/mol, XLogP of 4.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 91316974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).