[6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate

[6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate (PubChem CID 163109331) has the molecular formula C58H90O25 and a molecular weight of 1187.33 g/mol. Its IUPAC name is [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate.

Molecular Properties

Compound Name	[6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate
PubChem CID	163109331
Molecular Formula	C58H90O25
Molecular Weight	1187.33 g/mol
Exact Mass	1186.58
IUPAC Name	[6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate
SMILES	C=C(C)CCC(OC(C)=O)C1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(OC4OCC(O)C(O)C4OC4OC(C)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC)C7O)C6O)C(O)C4O)C5(C)C)C2(C)CC(OC(C)=O)C13
InChI	InChI=1S/C58H90O25/c1-24(2)12-15-36(76-27(5)62)57(10)48-31(75-26(4)61)20-56(9)29-13-14-34-54(6,7)35(17-18-55(34,8)28(29)16-19-58(48,56)53(71)83-57)79-52-47(37(64)30(63)23-73-52)82-49-41(68)40(67)44(25(3)74-49)80-51-43(70)46(39(66)33(22-60)78-51)81-50-42(69)45(72-11)38(65)32(21-59)77-50/h16,25,29-52,59-60,63-70H,1,12-15,17-23H2,2-11H3
InChIKey	HIQZBMOLSIMMSS-UHFFFAOYSA-N
XLogP	-0.30
TPSA	364.27 Å²
H-Bond Donors	10
H-Bond Acceptors	25
Rotatable Bonds	17
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.33
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate?

The IUPAC name of [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate (CID 163109331) is [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate.

What is the SMILES notation for [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate?

The canonical SMILES for [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate is C=C(C)CCC(OC(C)=O)C1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(OC4OCC(O)C(O)C4OC4OC(C)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC)C7O)C6O)C(O)C4O)C5(C)C)C2(C)CC(OC(C)=O)C13.

What is the InChIKey of [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate?

The InChIKey is HIQZBMOLSIMMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H90O25/c1-24(2)12-15-36(76-27(5)62)57(10)48-31(75-26(4)61)20-56(9)29-13-14-34-54(6,7)35(17-18-55(34,8)28(29)16-19-58(48,56)53(71)83-57)79-52-47(37(64)30(63)23-73-52)82-49-41(68)40(67)44(25(3)74-49)80-51-43(70)46(39(66)33(22-60)78-51)81-50-42(69)45(72-11)38(65)32(21-59)77-50/h16,25,29-52,59-60,63-70H,1,12-15,17-23H2,2-11H3.

What are the key properties of [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate?

Where does this data come from?

All data for [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-4-yl] acetate is sourced from PubChem (CID 163109331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).