[(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C66H105O26+ — CID 162946917

About [(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162946917) has the molecular formula C66H105O26+ and a molecular weight of 1314.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-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-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162946917
• Molecular Formula: C66H105O26+
• Molecular Weight: 1314.54 g/mol
• Exact Mass: 1313.69
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C2[OH+]C3CC(O)CC4OC(C=CC5C(O)CC(O)C6C5O[C@@H](C5CCC(O)C(O)C5)[C@H](O)C6C5C(O)CC(O)C6C[C@H](O)[C@@H](C7CCC(O)C(O)C7)OC65)CC(C2O[C@@H]2O[C@H](COC(=O)C=CC5CCC(O)CC5)[C@@H](O)[C@H](O)[C@H]2O)C43)CC(OC)C1O
• InChI: InChI=1S/C66H104O26/c1-84-47-17-29(18-48(85-2)55(47)79)62-65(92-66-59(83)58(82)56(80)49(89-66)25-86-50(78)14-5-26-3-8-30(67)9-4-26)35-21-32(87-45-19-31(68)20-46(88-62)51(35)45)10-11-33-38(71)23-42(75)52-54(57(81)61(91-63(33)52)28-7-13-37(70)41(74)16-28)53-43(76)24-39(72)34-22-44(77)60(90-64(34)53)27-6-12-36(69)40(73)15-27/h5,10-11,14,26-49,51-77,79-83H,3-4,6-9,12-13,15-25H2,1-2H3/p+1/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45?,46?,47?,48?,49+,51?,52?,53?,54?,55?,56+,57+,58-,59+,60+,61-,62?,63?,64?,65?,66-/m0/s1
• InChIKey: XUZZBDGIZUAFNL-OZQFHSRESA-O
• XLogP: -2.97
• TPSA: 427.39 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.54
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-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-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162946917) is [(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-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-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-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-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is COC1CC(C2[OH+]C3CC(O)CC4OC(C=CC5C(O)CC(O)C6C5O[C@@H](C5CCC(O)C(O)C5)[C@H](O)C6C5C(O)CC(O)C6C[C@H](O)[C@@H](C7CCC(O)C(O)C7)OC65)CC(C2O[C@@H]2O[C@H](COC(=O)C=CC5CCC(O)CC5)[C@@H](O)[C@H](O)[C@H]2O)C43)CC(OC)C1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is XUZZBDGIZUAFNL-OZQFHSRESA-O. The full InChI is InChI=1S/C66H104O26/c1-84-47-17-29(18-48(85-2)55(47)79)62-65(92-66-59(83)58(82)56(80)49(89-66)25-86-50(78)14-5-26-3-8-30(67)9-4-26)35-21-32(87-45-19-31(68)20-46(88-62)51(35)45)10-11-33-38(71)23-42(75)52-54(57(81)61(91-63(33)52)28-7-13-37(70)41(74)16-28)53-43(76)24-39(72)34-22-44(77)60(90-64(34)53)27-6-12-36(69)40(73)15-27/h5,10-11,14,26-49,51-77,79-83H,3-4,6-9,12-13,15-25H2,1-2H3/p+1/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45?,46?,47?,48?,49+,51?,52?,53?,54?,55?,56+,57+,58-,59+,60+,61-,62?,63?,64?,65?,66-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1314.54 g/mol, XLogP of -2.97, 14 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[7-[2-[(2S,3R,4S)-2-(3,4-dihydroxycyclohexyl)-4-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]ethenyl]-11-hydroxy-3-(4-hydroxy-3,5-dimethoxycyclohexyl)-8-oxa-2-oxoniatricyclo[7.3.1.05,13]tridecan-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162946917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).