[2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide

C23H34N2O3 — CID 163151882

IUPAC[2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C(=O)C[NH+]=[N-])[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H34N2O3/c1-14(26)28-16-8-10-22(2)15(12-16)4-5-17-18-6-7-20(21(27)13-25-24)23(18,3)11-9-19(17)22/h4,16-20,25H,5-13H2,1-3H3/t16-,17+,18-,19-,20+,22-,23-/m0/s1
InChIKeyNQLSPQJGWBIJCY-RTUCGJEGSA-N
MW386.54 g/mol
LogP3.17
Rot. Bonds4

About [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide

[2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide (PubChem CID 163151882) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide.

Molecular Properties

Compound Name[2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide
PubChem CID163151882
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name[2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C(=O)C[NH+]=[N-])[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H34N2O3/c1-14(26)28-16-8-10-22(2)15(12-16)4-5-17-18-6-7-20(21(27)13-25-24)23(18,3)11-9-19(17)22/h4,16-20,25H,5-13H2,1-3H3/t16-,17+,18-,19-,20+,22-,23-/m0/s1
InChIKeyNQLSPQJGWBIJCY-RTUCGJEGSA-N
XLogP3.17
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide with MolForge

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Related Compounds

[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11326274
[(3S,8R,9R,10R,13R,14R,17R)-17-(3H-diazirine-3-carbonyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915015
[17-[(E)-1-methoxyprop-1-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6090533
[(3S,8S,9R,10R,13S,14S,17S)-17-(2-diazoacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877496
cyclohexyl (3R,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99574956
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
bis(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) oxalate
CID 53468674

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide?
The IUPAC name of [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide (CID 163151882) is [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide.
What is the SMILES notation for [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide?
The canonical SMILES for [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H](C(=O)C[NH+]=[N-])[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide?
The InChIKey is NQLSPQJGWBIJCY-RTUCGJEGSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-14(26)28-16-8-10-22(2)15(12-16)4-5-17-18-6-7-20(21(27)13-25-24)23(18,3)11-9-19(17)22/h4,16-20,25H,5-13H2,1-3H3/t16-,17+,18-,19-,20+,22-,23-/m0/s1.
What are the key properties of [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide?
[2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide has a molecular weight of 386.54 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide is sourced from PubChem (CID 163151882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).