[(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C51H81O27+ — CID 163055564

About [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 163055564) has the molecular formula C51H81O27+ and a molecular weight of 1126.18 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 163055564
• Molecular Formula: C51H81O27+
• Molecular Weight: 1126.18 g/mol
• Exact Mass: 1125.50
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)C(O)C1)OC[C@H]1O[C@@H](OC2CC(C3[OH+]C4CC(O)CC(O[C@@H]5O[C@H](COC(=O)C=CC6CCC(O)CC6)[C@@H](O)[C@H](O)[C@H]5O)C4CC3O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)CC(O)C2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C51H80O27/c52-17-33-39(61)42(64)45(67)51(76-33)75-32-16-25-29(14-24(54)15-30(25)73-49-46(68)43(65)40(62)34(77-49)18-70-36(58)9-4-20-1-6-23(53)7-2-20)72-48(32)22-12-28(57)38(60)31(13-22)74-50-47(69)44(66)41(63)35(78-50)19-71-37(59)10-5-21-3-8-26(55)27(56)11-21/h4-5,9-10,20-35,38-57,60-69H,1-3,6-8,11-19H2/p+1/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34-,35-,38?,39-,40-,41-,42?,43+,44+,45-,46-,47-,48?,49-,50-,51-/m1/s1
• InChIKey: XJIXYTAHHPRILT-KXEKJBBWSA-O
• XLogP: -6.60
• TPSA: 444.46 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.18
LogP ≤ 5	-6.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 163055564) is [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)C(O)C1)OC[C@H]1O[C@@H](OC2CC(C3[OH+]C4CC(O)CC(O[C@@H]5O[C@H](COC(=O)C=CC6CCC(O)CC6)[C@@H](O)[C@H](O)[C@H]5O)C4CC3O[C@@H]3O[C@H](CO)[C@@H](O)C(O)[C@H]3O)CC(O)C2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is XJIXYTAHHPRILT-KXEKJBBWSA-O. The full InChI is InChI=1S/C51H80O27/c52-17-33-39(61)42(64)45(67)51(76-33)75-32-16-25-29(14-24(54)15-30(25)73-49-46(68)43(65)40(62)34(77-49)18-70-36(58)9-4-20-1-6-23(53)7-2-20)72-48(32)22-12-28(57)38(60)31(13-22)74-50-47(69)44(66)41(63)35(78-50)19-71-37(59)10-5-21-3-8-26(55)27(56)11-21/h4-5,9-10,20-35,38-57,60-69H,1-3,6-8,11-19H2/p+1/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34-,35-,38?,39-,40-,41-,42?,43+,44+,45-,46-,47-,48?,49-,50-,51-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1126.18 g/mol, XLogP of -6.60, 16 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-hydroxy-3-[(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-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 163055564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).