[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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

C49H79O20+ — CID 162806899

About [(2R,3S,4S,5R,6R)-6-[[7-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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 162806899) has the molecular formula C49H79O20+ and a molecular weight of 988.15 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[7-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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: 162806899
• Molecular Formula: C49H79O20+
• Molecular Weight: 988.15 g/mol
• Exact Mass: 987.52
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[7-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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(C5C(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/C49H78O20/c1-62-35-12-22(13-36(63-2)41(35)58)46-48(69-49-44(61)43(60)42(59)37(67-49)19-64-38(57)10-5-20-3-7-23(50)8-4-20)26-17-34(65-32-14-24(51)15-33(66-46)39(26)32)40-30(55)18-28(53)25-16-31(56)45(68-47(25)40)21-6-9-27(52)29(54)11-21/h5,10,20-37,39-56,58-61H,3-4,6-9,11-19H2,1-2H3/p+1/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37+,39?,40?,41?,42+,43-,44+,45+,46?,47?,48?,49-/m0/s1
• InChIKey: QPWMWCLCDIKYST-SBTDTZJRSA-O
• XLogP: -2.15
• TPSA: 317.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.15
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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-[[7-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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 162806899) is [(2R,3S,4S,5R,6R)-6-[[7-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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(C5C(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-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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 QPWMWCLCDIKYST-SBTDTZJRSA-O. The full InChI is InChI=1S/C49H78O20/c1-62-35-12-22(13-36(63-2)41(35)58)46-48(69-49-44(61)43(60)42(59)37(67-49)19-64-38(57)10-5-20-3-7-23(50)8-4-20)26-17-34(65-32-14-24(51)15-33(66-46)39(26)32)40-30(55)18-28(53)25-16-31(56)45(68-47(25)40)21-6-9-27(52)29(54)11-21/h5,10,20-37,39-56,58-61H,3-4,6-9,11-19H2,1-2H3/p+1/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37+,39?,40?,41?,42+,43-,44+,45+,46?,47?,48?,49-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[7-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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 988.15 g/mol, XLogP of -2.15, 11 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[7-[(2R,3S)-2-(3,4-dihydroxycyclohexyl)-3,5,7-trihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-8-yl]-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 162806899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).