[(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

C54H64N4O22 — CID 172953766

IUPAC[(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
SMILESC#CCO/N=C(\C)c1c(O)c2ccc(OC3O[C@@](C)(CC)[C@H](OC)[C@@H](OC(=O)NOCC#C)[C@H]3O)c(C)c2oc1=O.C#CCONC(=O)O[C@@H]1[C@@H](OC)[C@](C)(CC)OC(Oc2ccc3c(O)c(/C(C)=N/OC)c(=O)oc3c2C)[C@@H]1O
InChIInChI=1S/C28H32N2O11.C26H32N2O11/c1-8-13-36-29-16(5)19-20(31)17-11-12-18(15(4)22(17)39-25(19)33)38-26-21(32)23(40-27(34)30-37-14-9-2)24(35-7)28(6,10-3)41-26;1-8-12-35-28-25(32)38-21-19(30)24(39-26(5,9-2)22(21)33-6)36-16-11-10-15-18(29)17(14(4)27-34-7)23(31)37-20(15)13(16)3/h1-2,11-12,21,23-24,26,31-32H,10,13-14H2,3-7H3,(H,30,34);1,10-11,19,21-22,24,29-30H,9,12H2,2-7H3,(H,28,32)/b29-16+;27-14+/t21-,23+,24-,26?,28+;19-,21+,22-,24?,26+/m11/s1
InChIKeyPLUPWMBCLQJMGD-MLPXKTOJSA-N
MW1121.11 g/mol
LogP4.24
Rot. Bonds19

About [(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

[(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 (PubChem CID 172953766) has the molecular formula C54H64N4O22 and a molecular weight of 1121.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172953766
Molecular FormulaC54H64N4O22
Molecular Weight1121.11 g/mol
Exact Mass1120.40
IUPAC Name[(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
SMILESC#CCO/N=C(\C)c1c(O)c2ccc(OC3O[C@@](C)(CC)[C@H](OC)[C@@H](OC(=O)NOCC#C)[C@H]3O)c(C)c2oc1=O.C#CCONC(=O)O[C@@H]1[C@@H](OC)[C@](C)(CC)OC(Oc2ccc3c(O)c(/C(C)=N/OC)c(=O)oc3c2C)[C@@H]1O
InChIInChI=1S/C28H32N2O11.C26H32N2O11/c1-8-13-36-29-16(5)19-20(31)17-11-12-18(15(4)22(17)39-25(19)33)38-26-21(32)23(40-27(34)30-37-14-9-2)24(35-7)28(6,10-3)41-26;1-8-12-35-28-25(32)38-21-19(30)24(39-26(5,9-2)22(21)33-6)36-16-11-10-15-18(29)17(14(4)27-34-7)23(31)37-20(15)13(16)3/h1-2,11-12,21,23-24,26,31-32H,10,13-14H2,3-7H3,(H,30,34);1,10-11,19,21-22,24,29-30H,9,12H2,2-7H3,(H,28,32)/b29-16+;27-14+/t21-,23+,24-,26?,28+;19-,21+,22-,24?,26+/m11/s1
InChIKeyPLUPWMBCLQJMGD-MLPXKTOJSA-N
XLogP4.24
TPSA335.02 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.11
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

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'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
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
[(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
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
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,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
[(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)-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
[(3R,4S,5R,6R)-6-[3-(cyclopentanecarbonylamino)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 71770548

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CCO/N=C(\C)c1c(O)c2ccc(OC3O[C@@](C)(CC)[C@H](OC)[C@@H](OC(=O)NOCC#C)[C@H]3O)c(C)c2oc1=O.C#CCONC(=O)O[C@@H]1[C@@H](OC)[C@](C)(CC)OC(Oc2ccc3c(O)c(/C(C)=N/OC)c(=O)oc3c2C)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is PLUPWMBCLQJMGD-MLPXKTOJSA-N. The full InChI is InChI=1S/C28H32N2O11.C26H32N2O11/c1-8-13-36-29-16(5)19-20(31)17-11-12-18(15(4)22(17)39-25(19)33)38-26-21(32)23(40-27(34)30-37-14-9-2)24(35-7)28(6,10-3)41-26;1-8-12-35-28-25(32)38-21-19(30)24(39-26(5,9-2)22(21)33-6)36-16-11-10-15-18(29)17(14(4)27-34-7)23(31)37-20(15)13(16)3/h1-2,11-12,21,23-24,26,31-32H,10,13-14H2,3-7H3,(H,30,34);1,10-11,19,21-22,24,29-30H,9,12H2,2-7H3,(H,28,32)/b29-16+;27-14+/t21-,23+,24-,26?,28+;19-,21+,22-,24?,26+/m11/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1121.11 g/mol, XLogP of 4.24, 19 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172953766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).