[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C23H30N2O3 — CID 54610799

IUPAC[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)/C(=N/N(C)C(C)=O)CCC12
InChIInChI=1S/C23H30N2O3/c1-14(26)25(4)24-22-10-9-21-20-7-5-16-13-17(28-15(2)27)6-8-18(16)19(20)11-12-23(21,22)3/h6,8,13,19-21H,5,7,9-12H2,1-4H3/b24-22+
InChIKeyANPLQCRHCICGNB-ZNTNEXAZSA-N
MW382.50 g/mol
LogP4.30
Rot. Bonds2

About [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 54610799) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID54610799
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)/C(=N/N(C)C(C)=O)CCC12
InChIInChI=1S/C23H30N2O3/c1-14(26)25(4)24-22-10-9-21-20-7-5-16-13-17(28-15(2)27)6-8-18(16)19(20)11-12-23(21,22)3/h6,8,13,19-21H,5,7,9-12H2,1-4H3/b24-22+
InChIKeyANPLQCRHCICGNB-ZNTNEXAZSA-N
XLogP4.30
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(17-ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 18331157
(17Z)-17-(dimethylhydrazinylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 5385941
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[(8S,9S,13S,14S,17S)-13,17-dimethyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178364
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 101281747
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
(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
[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632

Frequently Asked Questions

What is the IUPAC name of [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 54610799) is [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)/C(=N/N(C)C(C)=O)CCC12.
What is the InChIKey of [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ANPLQCRHCICGNB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-14(26)25(4)24-22-10-9-21-20-7-5-16-13-17(28-15(2)27)6-8-18(16)19(20)11-12-23(21,22)3/h6,8,13,19-21H,5,7,9-12H2,1-4H3/b24-22+.
What are the key properties of [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 382.50 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(17E)-17-[acetyl(methyl)hydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 54610799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).