[17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C37H53N5O8-2 — CID 163154184

IUPAC[17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)NCC(C)CCC(=O)C(C)C1C(=NNc2ccc(N([O-])[O-])cc2N(O)O)CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC21C
InChIInChI=1S/C37H53N5O8/c1-21(20-38-23(3)43)7-12-34(45)22(2)35-32(40-39-31-11-9-26(41(46)47)18-33(31)42(48)49)19-30-28-10-8-25-17-27(50-24(4)44)13-15-36(25,5)29(28)14-16-37(30,35)6/h8-9,11,18,21-22,27-30,35,39,48-49H,7,10,12-17,19-20H2,1-6H3,(H,38,43)/q-2
InChIKeyLIURMIVKMFXCCE-UHFFFAOYSA-N
MW695.86 g/mol
LogP6.72
Rot. Bonds12

About [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163154184) has the molecular formula C37H53N5O8-2 and a molecular weight of 695.86 g/mol. Its IUPAC name is [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163154184
Molecular FormulaC37H53N5O8-2
Molecular Weight695.86 g/mol
Exact Mass695.39
IUPAC Name[17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)NCC(C)CCC(=O)C(C)C1C(=NNc2ccc(N([O-])[O-])cc2N(O)O)CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC21C
InChIInChI=1S/C37H53N5O8/c1-21(20-38-23(3)43)7-12-34(45)22(2)35-32(40-39-31-11-9-26(41(46)47)18-33(31)42(48)49)19-30-28-10-8-25-17-27(50-24(4)44)13-15-36(25,5)29(28)14-16-37(30,35)6/h8-9,11,18,21-22,27-30,35,39,48-49H,7,10,12-17,19-20H2,1-6H3,(H,38,43)/q-2
InChIKeyLIURMIVKMFXCCE-UHFFFAOYSA-N
XLogP6.72
TPSA189.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.86
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99649124
[(3S,8S,9S,10R,13S,14S,16E,17R)-17-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99649120
4-[2-[(3S,8R,9S,10R,13S,14R,17R)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 163154189
N-[(2S,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide
CID 124897478
N-[(2R,6R)-6-[(3S,8R,9R,10R,13S,14R,16E,17S)-16-[(2,4-dinitrophenyl)hydrazinylidene]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide
CID 124897477
[(3S,8S,9S,10R,13S,14R,16S,17S)-17-[(2R,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-16-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 125113764
[(9S,13R)-6-(4-acetamido-3-methylbutyl)-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl] acetate
CID 10128495
[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572172
[(3S,9S,10R,13S,16S)-16-acetyloxy-17-[(2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-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 46865326
[(1S,2R,7S,8S,9S,12R,13R,16R)-5-[(2R)-3-acetamido-2-methylpropyl]-7,9,13-trimethyl-6-oxo-16-pentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dienyl] acetate
CID 124898799
[(1R,2R,4R,8R,9S,12R,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 124897595
[(1S,2S,4R,8S,9S,12S,13R,16S)-6-[(3S)-4-acetamido-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] acetate
CID 99643440

Frequently Asked Questions

What is the IUPAC name of [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 163154184) is [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)NCC(C)CCC(=O)C(C)C1C(=NNc2ccc(N([O-])[O-])cc2N(O)O)CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC21C.
What is the InChIKey of [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is LIURMIVKMFXCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O8/c1-21(20-38-23(3)43)7-12-34(45)22(2)35-32(40-39-31-11-9-26(41(46)47)18-33(31)42(48)49)19-30-28-10-8-25-17-27(50-24(4)44)13-15-36(25,5)29(28)14-16-37(30,35)6/h8-9,11,18,21-22,27-30,35,39,48-49H,7,10,12-17,19-20H2,1-6H3,(H,38,43)/q-2.
What are the key properties of [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 695.86 g/mol, XLogP of 6.72, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(7-acetamido-6-methyl-3-oxoheptan-2-yl)-16-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163154184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).