[(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate

C26H28N2O11 — CID 136609264

IUPAC[(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate
SMILESC#CCONC(=O)O[C@H]1C(Oc2ccc3c(O)c(C(C)=NOC#C)c(=O)oc3c2C)O[C@@H](CC)[C@H](OC)[C@H]1O
InChIInChI=1S/C26H28N2O11/c1-7-12-35-28-26(32)39-23-20(30)22(33-6)16(8-2)36-25(23)37-17-11-10-15-19(29)18(14(5)27-34-9-3)24(31)38-21(15)13(17)4/h1,3,10-11,16,20,22-23,25,29-30H,8,12H2,2,4-6H3,(H,28,32)/t16-,20+,22-,23+,25?/m0/s1
InChIKeyVBDKEMNVMQQAMA-FYRKMBDVSA-N
MW544.51 g/mol
LogP1.69
Rot. Bonds9

About [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate

[(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate (PubChem CID 136609264) has the molecular formula C26H28N2O11 and a molecular weight of 544.51 g/mol. Its IUPAC name is [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate.

Molecular Properties

Compound Name[(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate
PubChem CID136609264
Molecular FormulaC26H28N2O11
Molecular Weight544.51 g/mol
Exact Mass544.17
IUPAC Name[(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate
SMILESC#CCONC(=O)O[C@H]1C(Oc2ccc3c(O)c(C(C)=NOC#C)c(=O)oc3c2C)O[C@@H](CC)[C@H](OC)[C@H]1O
InChIInChI=1S/C26H28N2O11/c1-7-12-35-28-26(32)39-23-20(30)22(33-6)16(8-2)36-25(23)37-17-11-10-15-19(29)18(14(5)27-34-9-3)24(31)38-21(15)13(17)4/h1,3,10-11,16,20,22-23,25,29-30H,8,12H2,2,4-6H3,(H,28,32)/t16-,20+,22-,23+,25?/m0/s1
InChIKeyVBDKEMNVMQQAMA-FYRKMBDVSA-N
XLogP1.69
TPSA167.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxyoxan-4-yl] N-prop-2-ynoxycarbamate
CID 136629472
7-[[(3aR,6S,7S,7aR)-6-ethyl-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one;[(2S,3S,4R,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(Z)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-2-oxochromen-7-yl]oxy-3-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136613595
[(2S,3R,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate;[(2S,3R,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-2-oxochromen-7-yl]oxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 172953766
[(2S,3R,4S,5R)-2-ethyl-6-[3-(C-ethyl-N-methoxycarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136623602
3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride
CID 172917296
ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate
CID 54730173
[(3R)-3-(3-carbamoyl-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-2-hydroxy-5,5-dimethylcyclohexen-1-yl] N-prop-2-ynoxycarbamate
CID 101266144
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 54708846
4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one
CID 136648882
7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one
CID 173231610
3,4,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7092535
[(3R,4S,5R,6R)-6-[3-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158387393

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate?
The IUPAC name of [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate (CID 136609264) is [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate.
What is the SMILES notation for [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate?
The canonical SMILES for [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate is C#CCONC(=O)O[C@H]1C(Oc2ccc3c(O)c(C(C)=NOC#C)c(=O)oc3c2C)O[C@@H](CC)[C@H](OC)[C@H]1O.
What is the InChIKey of [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate?
The InChIKey is VBDKEMNVMQQAMA-FYRKMBDVSA-N. The full InChI is InChI=1S/C26H28N2O11/c1-7-12-35-28-26(32)39-23-20(30)22(33-6)16(8-2)36-25(23)37-17-11-10-15-19(29)18(14(5)27-34-9-3)24(31)38-21(15)13(17)4/h1,3,10-11,16,20,22-23,25,29-30H,8,12H2,2,4-6H3,(H,28,32)/t16-,20+,22-,23+,25?/m0/s1.
What are the key properties of [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate?
[(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate has a molecular weight of 544.51 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate is sourced from PubChem (CID 136609264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).