[6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 163113174) has the molecular formula C63H98O28 and a molecular weight of 1303.45 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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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	163113174
Molecular Formula	C63H98O28
Molecular Weight	1303.45 g/mol
Exact Mass	1302.62
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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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(OC6OC(C)C(O)C(O)C6O)C(O)C4OC4OC(C)C(OC6OCC(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/C63H98O28/c1-25(2)13-16-38(84-29(6)66)62(11)52-33(83-28(5)65)21-61(10)31-14-15-36-59(7,8)37(18-19-60(36,9)30(31)17-20-63(52,61)58(77)91-62)87-57-51(41(70)35(24-80-57)86-54-44(73)42(71)39(68)26(3)81-54)90-55-45(74)43(72)48(27(4)82-55)88-53-46(75)49(32(67)23-79-53)89-56-47(76)50(78-12)40(69)34(22-64)85-56/h17,26-27,31-57,64,67-76H,1,13-16,18-24H2,2-12H3
InChIKey	RQPWXFUNRJAKIR-UHFFFAOYSA-N
XLogP	-0.81
TPSA	402.96 Å²
H-Bond Donors	11
H-Bond Acceptors	28
Rotatable Bonds	18
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.45
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 163113174) is [6-(1-acetyloxy-4-methylpent-4-enyl)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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(OC6OC(C)C(O)C(O)C6O)C(O)C4OC4OC(C)C(OC6OCC(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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 RQPWXFUNRJAKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H98O28/c1-25(2)13-16-38(84-29(6)66)62(11)52-33(83-28(5)65)21-61(10)31-14-15-36-59(7,8)37(18-19-60(36,9)30(31)17-20-63(52,61)58(77)91-62)87-57-51(41(70)35(24-80-57)86-54-44(73)42(71)39(68)26(3)81-54)90-55-45(74)43(72)48(27(4)82-55)88-53-46(75)49(32(67)23-79-53)89-56-47(76)50(78-12)40(69)34(22-64)85-56/h17,26-27,31-57,64,67-76H,1,13-16,18-24H2,2-12H3.

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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-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 163113174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).