[22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate — IUPAC name, SMILES, InChIKey & properties

Name: [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate

[22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate (PubChem CID 78412475) has the molecular formula C63H102O27 and a molecular weight of 1291.48 g/mol. Its IUPAC name is [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name	[22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate
PubChem CID	78412475
Molecular Formula	C63H102O27
Molecular Weight	1291.48 g/mol
Exact Mass	1290.66
IUPAC Name	[22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate
SMILES	CC=C(C)C(=O)OC1C(OC(=O)CCC)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C
InChI	InChI=1S/C63H102O27/c1-12-14-36(68)85-50-49(89-51(78)26(3)13-2)57(5,6)21-33-62-20-16-32-59(9)18-17-35(58(7,8)31(59)15-19-60(32,10)61(62,11)22-34(67)63(33,50)56(79)90-62)84-55-48(88-53-45(77)42(74)38(70)28(23-64)81-53)46(40(72)30(25-66)83-55)86-54-47(43(75)39(71)29(24-65)82-54)87-52-44(76)41(73)37(69)27(4)80-52/h13,27-35,37-50,52-56,64-67,69-77,79H,12,14-25H2,1-11H3
InChIKey	OOWSMPPTQNLHRB-UHFFFAOYSA-N
XLogP	-1.20
TPSA	418.89 Å²
H-Bond Donors	14
H-Bond Acceptors	27
Rotatable Bonds	16
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.48
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate?

The IUPAC name of [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate (CID 78412475) is [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate?

The canonical SMILES for [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C(OC(=O)CCC)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C.

What is the InChIKey of [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate?

The InChIKey is OOWSMPPTQNLHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H102O27/c1-12-14-36(68)85-50-49(89-51(78)26(3)13-2)57(5,6)21-33-62-20-16-32-59(9)18-17-35(58(7,8)31(59)15-19-60(32,10)61(62,11)22-34(67)63(33,50)56(79)90-62)84-55-48(88-53-45(77)42(74)38(70)28(23-64)81-53)46(40(72)30(25-66)83-55)86-54-47(43(75)39(71)29(24-65)82-54)87-52-44(76)41(73)37(69)27(4)80-52/h13,27-35,37-50,52-56,64-67,69-77,79H,12,14-25H2,1-11H3.

What are the key properties of [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate?

Where does this data come from?

All data for [22-butanoyloxy-10-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 78412475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).