[(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C26H38N2O6 — CID 7567443

IUPAC[(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O/N=C(\C)[C@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H38N2O6/c1-15(27-34-17(3)30)24-18(14-28(31)32)12-23-21-7-6-19-13-20(33-16(2)29)8-10-25(19,4)22(21)9-11-26(23,24)5/h6,18,20-24H,7-14H2,1-5H3/b27-15+/t18-,20-,21+,22-,23+,24-,25-,26-/m0/s1
InChIKeyYLMHXCVWMFRELH-STUZICEQSA-N
MW474.60 g/mol
LogP4.94
Rot. Bonds5

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

[(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 7567443) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID7567443
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Name[(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O/N=C(\C)[C@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H38N2O6/c1-15(27-34-17(3)30)24-18(14-28(31)32)12-23-21-7-6-19-13-20(33-16(2)29)8-10-25(19,4)22(21)9-11-26(23,24)5/h6,18,20-24H,7-14H2,1-5H3/b27-15+/t18-,20-,21+,22-,23+,24-,25-,26-/m0/s1
InChIKeyYLMHXCVWMFRELH-STUZICEQSA-N
XLogP4.94
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

[(E)-1-[(16S)-3-acetyloxy-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] propanoate
CID 133269089
[(3S,8R,9R,10R,13S,14S,16R,17S)-17-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11945366
[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67557650
[(3R,8S,9S,10R,13S,14S,16R,17S)-17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-[(1R)-1-nitroethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565433
[(3R,8S,9S,10R,13S,14R,16R,17R)-17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-[(1S)-1-nitroethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124938246
[17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-16-(1-nitroethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5070041
[(13R)-16-ethyl-10,13-dimethyl-17-propanoyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142191102
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-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 11877480
[(3R,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-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 99572328
(17-acetyl-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541144
[(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
[(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-[nitro(phenylsulfanyl)methyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67682608

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 7567443) is [(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O/N=C(\C)[C@H]1[C@H](C[N+](=O)[O-])C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is YLMHXCVWMFRELH-STUZICEQSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-15(27-34-17(3)30)24-18(14-28(31)32)12-23-21-7-6-19-13-20(33-16(2)29)8-10-25(19,4)22(21)9-11-26(23,24)5/h6,18,20-24H,7-14H2,1-5H3/b27-15+/t18-,20-,21+,22-,23+,24-,25-,26-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 474.60 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14R,16R,17S)-17-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-10,13-dimethyl-16-(nitromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 7567443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).