[(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

C26H40N2O5 — CID 99565433

IUPAC[(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
SMILESCO/N=C(\C)[C@H]1[C@H]([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/C26H40N2O5/c1-15(27-32-6)24-21(16(2)28(30)31)14-23-20-8-7-18-13-19(33-17(3)29)9-11-25(18,4)22(20)10-12-26(23,24)5/h7,16,19-24H,8-14H2,1-6H3/b27-15+/t16-,19-,20-,21+,22+,23+,24+,25+,26+/m1/s1
InChIKeyHMHVRHXNTPHLFZ-JMDHCVEISA-N
MW460.62 g/mol
LogP5.41
Rot. Bonds5

About [(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

[(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 (PubChem CID 99565433) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID99565433
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Name[(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
SMILESCO/N=C(\C)[C@H]1[C@H]([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/C26H40N2O5/c1-15(27-32-6)24-21(16(2)28(30)31)14-23-20-8-7-18-13-19(33-17(3)29)9-11-25(18,4)22(20)10-12-26(23,24)5/h7,16,19-24H,8-14H2,1-6H3/b27-15+/t16-,19-,20-,21+,22+,23+,24+,25+,26+/m1/s1
InChIKeyHMHVRHXNTPHLFZ-JMDHCVEISA-N
XLogP5.41
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,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
[(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
[(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
(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
[(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
[(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
[(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
[(3S,8R,9R,10R,13S,14R,16R,17R)-17-acetyl-16-[(1S)-2-amino-1-cyano-2-oxoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124911095
methyl 3-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 12918525

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO/N=C(\C)[C@H]1[C@H]([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 [(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?
The InChIKey is HMHVRHXNTPHLFZ-JMDHCVEISA-N. The full InChI is InChI=1S/C26H40N2O5/c1-15(27-32-6)24-21(16(2)28(30)31)14-23-20-8-7-18-13-19(33-17(3)29)9-11-25(18,4)22(20)10-12-26(23,24)5/h7,16,19-24H,8-14H2,1-6H3/b27-15+/t16-,19-,20-,21+,22+,23+,24+,25+,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 460.62 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 99565433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).