N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine

C19H28N2O2 — CID 71366929

IUPACN-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESC[C@]12CCC(=NO)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12
InChIInChI=1S/C19H28N2O2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21-23)19(15,2)10-8-16(14)18/h11,14-16,22-23H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKeyHDKWUWWSIDAZMQ-QAGGRKNESA-N
MW316.44 g/mol
LogP4.61
Rot. Bonds

About N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine

N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine (PubChem CID 71366929) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
PubChem CID71366929
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC NameN-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESC[C@]12CCC(=NO)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12
InChIInChI=1S/C19H28N2O2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21-23)19(15,2)10-8-16(14)18/h11,14-16,22-23H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKeyHDKWUWWSIDAZMQ-QAGGRKNESA-N
XLogP4.61
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine
CID 91743381
(E)-[(3Z,8R,9S,10R,13S,14R)-3-hydrazinylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 172962766
(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
[[3-(carbamoylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 4662654
(NE)-N-[(10R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 143857905
[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
[(Z)-[(10R,13S)-17-(carbamothioylhydrazinylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
CID 172986154
(8S,9S,10R,13S,14S,17S)-N-tert-butyl-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 141290382
(NE)-N-[(3E,8R,9S,10R,13S,14S,16E)-3-hydroxyimino-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 135436267
(NE)-N-[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 130324337
(3Z,8R,9S,10R,13S,14S,17S)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 20845801

Frequently Asked Questions

What is the IUPAC name of N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The IUPAC name of N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine (CID 71366929) is N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine.
What is the SMILES notation for N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The canonical SMILES for N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine is C[C@]12CCC(=NO)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12.
What is the InChIKey of N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The InChIKey is HDKWUWWSIDAZMQ-QAGGRKNESA-N. The full InChI is InChI=1S/C19H28N2O2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21-23)19(15,2)10-8-16(14)18/h11,14-16,22-23H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1.
What are the key properties of N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine has a molecular weight of 316.44 g/mol, XLogP of 4.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine is sourced from PubChem (CID 71366929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).