(NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine

C21H33N3O — CID 126544205

IUPAC(NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)C1=CCC2C3CC=C4C[C@@H](NN)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H33N3O/c1-13(24-25)17-6-7-18-16-5-4-14-12-15(23-22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23,25H,5,7-12,22H2,1-3H3/b24-13+/t15-,16?,18?,19?,20-,21+/m0/s1
InChIKeyPHCZKYFIVXFQCE-KXALKRHPSA-N
MW343.52 g/mol
LogP4.17
Rot. Bonds2

About (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine

(NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine (PubChem CID 126544205) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
PubChem CID126544205
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name(NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)C1=CCC2C3CC=C4C[C@@H](NN)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C21H33N3O/c1-13(24-25)17-6-7-18-16-5-4-14-12-15(23-22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23,25H,5,7-12,22H2,1-3H3/b24-13+/t15-,16?,18?,19?,20-,21+/m0/s1
InChIKeyPHCZKYFIVXFQCE-KXALKRHPSA-N
XLogP4.17
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91693295
(1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 11886933
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate
CID 11872920
[(3S,8S,9R,10R,13S,14S)-17-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11898469
10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90308614
acetic acid;(8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 129057068
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23297673
1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 144673656
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
(3S,8R,9S,10R,13S,14S)-17-[N-[2-(diethylamino)ethoxy]-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118646724

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine (CID 126544205) is (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine is C/C(=N\O)C1=CCC2C3CC=C4C[C@@H](NN)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine?
The InChIKey is PHCZKYFIVXFQCE-KXALKRHPSA-N. The full InChI is InChI=1S/C21H33N3O/c1-13(24-25)17-6-7-18-16-5-4-14-12-15(23-22)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23,25H,5,7-12,22H2,1-3H3/b24-13+/t15-,16?,18?,19?,20-,21+/m0/s1.
What are the key properties of (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine has a molecular weight of 343.52 g/mol, XLogP of 4.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 126544205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).