[(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

C27H34N2O11 — CID 136623602

About [(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

[(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 (PubChem CID 136623602) has the molecular formula C27H34N2O11 and a molecular weight of 562.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 136623602
• Molecular Formula: C27H34N2O11
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.22
• IUPAC Name: [(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
• SMILES: C#CCONC(=O)O[C@@H]1[C@@H](OC)[C@](C)(CC)OC(Oc2ccc3c(O)c(C(CC)=NOC)c(=O)oc3c2C)[C@@H]1O
• InChI: InChI=1S/C27H34N2O11/c1-8-13-36-29-26(33)39-22-20(31)25(40-27(5,10-3)23(22)34-6)37-17-12-11-15-19(30)18(16(9-2)28-35-7)24(32)38-21(15)14(17)4/h1,11-12,20,22-23,25,30-31H,9-10,13H2,2-7H3,(H,29,33)/t20-,22+,23-,25?,27+/m1/s1
• InChIKey: BRVKILPDRKIYAE-UITVAVGZSA-N
• XLogP: 2.51
• TPSA: 167.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C#CCONC(=O)O[C@@H]1[C@@H](OC)[C@](C)(CC)OC(Oc2ccc3c(O)c(C(CC)=NOC)c(=O)oc3c2C)[C@@H]1O.

What is the InChIKey of [(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?

The InChIKey is BRVKILPDRKIYAE-UITVAVGZSA-N. The full InChI is InChI=1S/C27H34N2O11/c1-8-13-36-29-26(33)39-22-20(31)25(40-27(5,10-3)23(22)34-6)37-17-12-11-15-19(30)18(16(9-2)28-35-7)24(32)38-21(15)14(17)4/h1,11-12,20,22-23,25,30-31H,9-10,13H2,2-7H3,(H,29,33)/t20-,22+,23-,25?,27+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 562.57 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 136623602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).