[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 163147722) has the molecular formula C54H84O26S and a molecular weight of 1181.31 g/mol. Its IUPAC name is [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name	[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID	163147722
Molecular Formula	C54H84O26S
Molecular Weight	1181.31 g/mol
Exact Mass	1180.50
IUPAC Name	[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES	C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(OC4OCC(O)C(O)C4OC4OC(CO)C(OC6OC(COS(=O)(=O)O)C(O)C(OC7OC(CO)C(O)C(OC)C7O)C6O)C(O)C4O)C5(C)C)C2(C)CC(=O)C13
InChI	InChI=1S/C54H84O26S/c1-23(2)10-9-15-53(7)44-26(57)18-52(6)25-11-12-31-50(3,4)32(14-16-51(31,5)24(25)13-17-54(44,52)49(66)80-53)76-48-43(33(59)27(58)21-71-48)79-45-37(63)36(62)40(29(20-56)74-45)77-47-39(65)42(35(61)30(75-47)22-72-81(67,68)69)78-46-38(64)41(70-8)34(60)28(19-55)73-46/h13,25,27-48,55-56,58-65H,1,9-12,14-22H2,2-8H3,(H,67,68,69)
InChIKey	MEYDQBCIIPXPAJ-UHFFFAOYSA-N
XLogP	-1.41
TPSA	392.34 Å²
H-Bond Donors	11
H-Bond Acceptors	25
Rotatable Bonds	18
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.31
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 163147722) is [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(OC4OCC(O)C(O)C4OC4OC(CO)C(OC6OC(COS(=O)(=O)O)C(O)C(OC7OC(CO)C(O)C(OC)C7O)C6O)C(O)C4O)C5(C)C)C2(C)CC(=O)C13.

What is the InChIKey of [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is MEYDQBCIIPXPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84O26S/c1-23(2)10-9-15-53(7)44-26(57)18-52(6)25-11-12-31-50(3,4)32(14-16-51(31,5)24(25)13-17-54(44,52)49(66)80-53)76-48-43(33(59)27(58)21-71-48)79-45-37(63)36(62)40(29(20-56)74-45)77-47-39(65)42(35(61)30(75-47)22-72-81(67,68)69)78-46-38(64)41(70-8)34(60)28(19-55)73-46/h13,25,27-48,55-56,58-65H,1,9-12,14-22H2,2-8H3,(H,67,68,69).

What are the key properties of [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

Where does this data come from?

All data for [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[6-[4,5-dihydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 163147722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).