[3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate

C47H64O17 — CID 163041729

IUPAC[3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2CCC3(C)C4=C(CCC3C2)C2=CC3OC5C(C(OC(C)=O)OC5C(OC(C)=O)(C(C)=O)C(C)C)C3C2(C)CC4)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C47H64O17/c1-21(2)47(22(3)48,64-28(9)54)42-39-36(43(63-42)59-27(8)53)37-34(61-39)19-33-31-13-12-29-18-30(14-16-45(29,10)32(31)15-17-46(33,37)11)60-44-41(58-26(7)52)40(57-25(6)51)38(56-24(5)50)35(62-44)20-55-23(4)49/h19,21,29-30,34-44H,12-18,20H2,1-11H3
InChIKeyONKOEVHFNGWGJC-UHFFFAOYSA-N
MW901.01 g/mol
LogP4.93
Rot. Bonds12

About [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 163041729) has the molecular formula C47H64O17 and a molecular weight of 901.01 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID163041729
Molecular FormulaC47H64O17
Molecular Weight901.01 g/mol
Exact Mass900.41
IUPAC Name[3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2CCC3(C)C4=C(CCC3C2)C2=CC3OC5C(C(OC(C)=O)OC5C(OC(C)=O)(C(C)=O)C(C)C)C3C2(C)CC4)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C47H64O17/c1-21(2)47(22(3)48,64-28(9)54)42-39-36(43(63-42)59-27(8)53)37-34(61-39)19-33-31-13-12-29-18-30(14-16-45(29,10)32(31)15-17-46(33,37)11)60-44-41(58-26(7)52)40(57-25(6)51)38(56-24(5)50)35(62-44)20-55-23(4)49/h19,21,29-30,34-44H,12-18,20H2,1-11H3
InChIKeyONKOEVHFNGWGJC-UHFFFAOYSA-N
XLogP4.93
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.01
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate (CID 163041729) is [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2CCC3(C)C4=C(CCC3C2)C2=CC3OC5C(C(OC(C)=O)OC5C(OC(C)=O)(C(C)=O)C(C)C)C3C2(C)CC4)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is ONKOEVHFNGWGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64O17/c1-21(2)47(22(3)48,64-28(9)54)42-39-36(43(63-42)59-27(8)53)37-34(61-39)19-33-31-13-12-29-18-30(14-16-45(29,10)32(31)15-17-46(33,37)11)60-44-41(58-26(7)52)40(57-25(6)51)38(56-24(5)50)35(62-44)20-55-23(4)49/h19,21,29-30,34-44H,12-18,20H2,1-11H3.
What are the key properties of [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 901.01 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[[17-acetyloxy-19-(3-acetyloxy-2-methyl-4-oxopentan-3-yl)-10,14-dimethyl-18,21-dioxahexacyclo[12.9.0.02,11.05,10.015,22.016,20]tricosa-1(23),2(11)-dien-7-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163041729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).