[6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate — IUPAC name, SMILES, InChIKey & properties

Name: [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 163156226) has the molecular formula C54H84O27S2 and a molecular weight of 1229.37 g/mol. Its IUPAC name is [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name	[6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID	163156226
Molecular Formula	C54H84O27S2
Molecular Weight	1229.37 g/mol
Exact Mass	1228.46
IUPAC Name	[6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES	C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(OC4OCC(OS(=O)(=O)O)C(O)C4OC4OC(C)C(OC6OC(COS(=O)(=O)O)C(O)C(OC7OC(C)C(O)C(OC)C7O)C6O)C(O)C4O)C5(C)C)C2(C)CC(=O)C13
InChI	InChI=1S/C54H84O27S2/c1-23(2)12-11-17-53(9)44-28(55)20-52(8)27-13-14-31-50(5,6)32(16-18-51(31,7)26(27)15-19-54(44,52)49(63)80-53)76-48-43(35(58)30(21-71-48)81-83(67,68)69)79-45-37(60)36(59)40(25(4)74-45)77-47-39(62)42(34(57)29(75-47)22-72-82(64,65)66)78-46-38(61)41(70-10)33(56)24(3)73-46/h15,24-25,27,29-48,56-62H,1,11-14,16-22H2,2-10H3,(H,64,65,66)(H,67,68,69)
InChIKey	PFAMHGOOJZPDEE-UHFFFAOYSA-N
XLogP	0.47
TPSA	395.25 Å²
H-Bond Donors	9
H-Bond Acceptors	25
Rotatable Bonds	18
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.37
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	9
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 [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-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 [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 163156226) is [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(OC4OCC(OS(=O)(=O)O)C(O)C4OC4OC(C)C(OC6OC(COS(=O)(=O)O)C(O)C(OC7OC(C)C(O)C(OC)C7O)C6O)C(O)C4O)C5(C)C)C2(C)CC(=O)C13.

What is the InChIKey of [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is PFAMHGOOJZPDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84O27S2/c1-23(2)12-11-17-53(9)44-28(55)20-52(8)27-13-14-31-50(5,6)32(16-18-51(31,7)26(27)15-19-54(44,52)49(63)80-53)76-48-43(35(58)30(21-71-48)81-83(67,68)69)79-45-37(60)36(59)40(25(4)74-45)77-47-39(62)42(34(57)29(75-47)22-72-82(64,65)66)78-46-38(61)41(70-10)33(56)24(3)73-46/h15,24-25,27,29-48,56-62H,1,11-14,16-22H2,2-10H3,(H,64,65,66)(H,67,68,69).

What are the key properties of [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

Where does this data come from?

All data for [6-[4,5-dihydroxy-6-[4-hydroxy-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]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 163156226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).