N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine

C21H35NO — CID 154260335

IUPACN-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C=NO)[C@H]3CC[C@]12C
InChIInChI=1S/C21H35NO/c1-3-15-8-10-18-17-9-7-16-6-4-5-12-21(16,14-22-23)19(17)11-13-20(15,18)2/h14-19,23H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20+,21+/m0/s1
InChIKeyFGPSSWOJXXKAKD-OKCDGQADSA-N
MW317.52 g/mol
LogP5.89
Rot. Bonds2

About N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine

N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine (PubChem CID 154260335) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine
PubChem CID154260335
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC NameN-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C=NO)[C@H]3CC[C@]12C
InChIInChI=1S/C21H35NO/c1-3-15-8-10-18-17-9-7-16-6-4-5-12-21(16,14-22-23)19(17)11-13-20(15,18)2/h14-19,23H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20+,21+/m0/s1
InChIKeyFGPSSWOJXXKAKD-OKCDGQADSA-N
XLogP5.89
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.89
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'}

Analyze N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine with MolForge

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Related Compounds

(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydrate
CID 174872593
(13R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanamine
CID 143162291
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;sulfuric acid
CID 158607456
(5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
CID 164822332
(8S,9S,10S,13R,14S,17S)-17-(2-deuterioethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 175705934
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57274576
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(8S,9S,10S,13R,14S,17S)-1-[(Z)-1,2-dichloroethenyl]-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 88830333
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine (CID 154260335) is N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine is CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C=NO)[C@H]3CC[C@]12C.
What is the InChIKey of N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine?
The InChIKey is FGPSSWOJXXKAKD-OKCDGQADSA-N. The full InChI is InChI=1S/C21H35NO/c1-3-15-8-10-18-17-9-7-16-6-4-5-12-21(16,14-22-23)19(17)11-13-20(15,18)2/h14-19,23H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20+,21+/m0/s1.
What are the key properties of N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine?
N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine has a molecular weight of 317.52 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,8S,9S,10R,13R,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylidene]hydroxylamine is sourced from PubChem (CID 154260335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).