[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate — IUPAC name, SMILES, InChIKey & properties

Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 122184747) has the molecular formula C47H74O23S2 and a molecular weight of 1071.22 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name	[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID	122184747
Molecular Formula	C47H74O23S2
Molecular Weight	1071.22 g/mol
Exact Mass	1070.41
IUPAC Name	[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES	CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]31
InChI	InChI=1S/C47H74O23S2/c1-21(2)10-9-15-46(8)38-25(48)18-45(7)24-11-12-28-43(4,5)29(14-16-44(28,6)23(24)13-17-47(38,45)42(55)69-46)66-41-37(31(50)27(19-62-41)70-72(59,60)61)68-39-35(54)33(52)36(22(3)64-39)67-40-34(53)32(51)30(49)26(65-40)20-63-71(56,57)58/h13,21-22,24,26-41,49-54H,9-12,14-20H2,1-8H3,(H,56,57,58)(H,59,60,61)/t22-,24-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,44-,45+,46+,47-/m1/s1
InChIKey	LVWGMMNHWDBPAX-HAKJKYKVSA-N
XLogP	1.05
TPSA	347.33 Å²
H-Bond Donors	8
H-Bond Acceptors	21
Rotatable Bonds	15
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.22
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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 [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 122184747) is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate is CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]31.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is LVWGMMNHWDBPAX-HAKJKYKVSA-N. The full InChI is InChI=1S/C47H74O23S2/c1-21(2)10-9-15-46(8)38-25(48)18-45(7)24-11-12-28-43(4,5)29(14-16-44(28,6)23(24)13-17-47(38,45)42(55)69-46)66-41-37(31(50)27(19-62-41)70-72(59,60)61)68-39-35(54)33(52)36(22(3)64-39)67-40-34(53)32(51)30(49)26(65-40)20-63-71(56,57)58/h13,21-22,24,26-41,49-54H,9-12,14-20H2,1-8H3,(H,56,57,58)(H,59,60,61)/t22-,24-,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,44-,45+,46+,47-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(1S,2S,5S,6S,9S,13S,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 122184747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).