[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate

C58H92O30 — CID 162812866

About [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate (PubChem CID 162812866) has the molecular formula C58H92O30 and a molecular weight of 1269.34 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate
• PubChem CID: 162812866
• Molecular Formula: C58H92O30
• Molecular Weight: 1269.34 g/mol
• Exact Mass: 1268.57
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate
• SMILES: COC1CCC(C2OC3CC(O)CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C=CC4CCC(O[C@@H]5O[C@H](COC(=O)C=CC6CCC(O)C(O)C6)[C@@H](O)[C@H](O)[C@H]5O)CC4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1O
• InChI: InChI=1S/C58H92O30/c1-23-53(88-41(65)14-6-24-3-9-28(10-4-24)81-56-49(73)46(70)43(67)38(86-56)21-78-40(64)13-7-25-5-11-30(61)31(62)15-25)48(72)52(76)55(80-23)79-22-39-44(68)47(71)51(75)58(87-39)84-36-19-29-34(82-54(36)26-8-12-33(77-2)32(63)16-26)17-27(60)18-35(29)83-57-50(74)45(69)42(66)37(20-59)85-57/h6-7,13-14,23-39,42-63,66-76H,3-5,8-12,15-22H2,1-2H3/t23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39+,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54?,55+,56+,57+,58+/m0/s1
• InChIKey: WQRJUTJLVYQLOE-KNKSQVMXSA-N
• XLogP: -5.58
• TPSA: 468.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.34
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate (CID 162812866) is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate is COC1CCC(C2OC3CC(O)CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C=CC4CCC(O[C@@H]5O[C@H](COC(=O)C=CC6CCC(O)C(O)C6)[C@@H](O)[C@H](O)[C@H]5O)CC4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate?

The InChIKey is WQRJUTJLVYQLOE-KNKSQVMXSA-N. The full InChI is InChI=1S/C58H92O30/c1-23-53(88-41(65)14-6-24-3-9-28(10-4-24)81-56-49(73)46(70)43(67)38(86-56)21-78-40(64)13-7-25-5-11-30(61)31(62)15-25)48(72)52(76)55(80-23)79-22-39-44(68)47(71)51(75)58(87-39)84-36-19-29-34(82-54(36)26-8-12-33(77-2)32(63)16-26)17-27(60)18-35(29)83-57-50(74)45(69)42(66)37(20-59)85-57/h6-7,13-14,23-39,42-63,66-76H,3-5,8-12,15-22H2,1-2H3/t23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38+,39+,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54?,55+,56+,57+,58+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate?

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate has a molecular weight of 1269.34 g/mol, XLogP of -5.58, 19 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(3-hydroxy-4-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate is sourced from PubChem (CID 162812866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).