N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine

C19H25NO — CID 91527693

IUPACN-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESCc1ccc2c(c1)CCC1C2CC[C@]2(C)C(=NO)CCC12
InChIInChI=1S/C19H25NO/c1-12-3-5-14-13(11-12)4-6-16-15(14)9-10-19(2)17(16)7-8-18(19)20-21/h3,5,11,15-17,21H,4,6-10H2,1-2H3/t15?,16?,17?,19-/m0/s1
InChIKeyVLXPDPIAGVWOHF-QMUDONBSSA-N
MW283.42 g/mol
LogP4.68
Rot. Bonds

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

N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine (PubChem CID 91527693) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
PubChem CID91527693
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC NameN-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
SMILESCc1ccc2c(c1)CCC1C2CC[C@]2(C)C(=NO)CCC12
InChIInChI=1S/C19H25NO/c1-12-3-5-14-13(11-12)4-6-16-15(14)9-10-19(2)17(16)7-8-18(19)20-21/h3,5,11,15-17,21H,4,6-10H2,1-2H3/t15?,16?,17?,19-/m0/s1
InChIKeyVLXPDPIAGVWOHF-QMUDONBSSA-N
XLogP4.68
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane
CID 142945041
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
(8S,9S,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893682
(8S,9S,13R,14S,17Z)-13-methyl-17-(methylhydrazinylidene)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 51412421
(17Z)-17-(dimethylhydrazinylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 5385941
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
(17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11633130
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021
(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane;(13S,17E)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 172965022
(13S,17E)-2-(1-adamantyl)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methane
CID 172952562
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135

Frequently Asked Questions

What is the IUPAC name of N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The IUPAC name of N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine (CID 91527693) is N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine.
What is the SMILES notation for N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The canonical SMILES for N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine is Cc1ccc2c(c1)CCC1C2CC[C@]2(C)C(=NO)CCC12.
What is the InChIKey of N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
The InChIKey is VLXPDPIAGVWOHF-QMUDONBSSA-N. The full InChI is InChI=1S/C19H25NO/c1-12-3-5-14-13(11-12)4-6-16-15(14)9-10-19(2)17(16)7-8-18(19)20-21/h3,5,11,15-17,21H,4,6-10H2,1-2H3/t15?,16?,17?,19-/m0/s1.
What are the key properties of N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine?
N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine has a molecular weight of 283.42 g/mol, XLogP of 4.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine is sourced from PubChem (CID 91527693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).