[3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate

C50H84O30 — CID 162886907

IUPAC[3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate
SMILESCCC(C)CCCC(C)CCC=C(C)C(=O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C50H84O30/c1-5-19(2)8-6-9-20(3)10-7-11-21(4)43(66)80-50-42(35(64)28(57)18-73-50)79-49-41(34(63)27(56)17-72-49)78-48-40(33(62)26(55)16-71-48)77-47-39(32(61)25(54)15-70-47)76-46-38(31(60)24(53)14-69-46)75-45-37(30(59)23(52)13-68-45)74-44-36(65)29(58)22(51)12-67-44/h11,19-20,22-42,44-65H,5-10,12-18H2,1-4H3
InChIKeyRTEDQIHPIVUIBG-UHFFFAOYSA-N
MW1165.19 g/mol
LogP-6.67
Rot. Bonds22

About [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate

[3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate (PubChem CID 162886907) has the molecular formula C50H84O30 and a molecular weight of 1165.19 g/mol. Its IUPAC name is [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate.

Molecular Properties

Compound Name[3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate
PubChem CID162886907
Molecular FormulaC50H84O30
Molecular Weight1165.19 g/mol
Exact Mass1164.50
IUPAC Name[3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate
SMILESCCC(C)CCCC(C)CCC=C(C)C(=O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O
InChIInChI=1S/C50H84O30/c1-5-19(2)8-6-9-20(3)10-7-11-21(4)43(66)80-50-42(35(64)28(57)18-73-50)79-49-41(34(63)27(56)17-72-49)78-48-40(33(62)26(55)16-71-48)77-47-39(32(61)25(54)15-70-47)76-46-38(31(60)24(53)14-69-46)75-45-37(30(59)23(52)13-68-45)74-44-36(65)29(58)22(51)12-67-44/h11,19-20,22-42,44-65H,5-10,12-18H2,1-4H3
InChIKeyRTEDQIHPIVUIBG-UHFFFAOYSA-N
XLogP-6.67
TPSA449.74 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.19
LogP ≤ 5-6.67
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

Elaiophylin
CID 6444206
Apoptolidin
CID 11297771
11-O-Methylelaiophylin
CID 10558006
Efomycin G
CID 76317050
2-methyl-11,11'-O-dimethylelaiophylin
CID 127041376
2-Methylelaiophylin
CID 132560765
Capsianside C
CID 118550826
(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-Pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one
CID 56776281
11,11'-O-Dimethylelaiophylin
CID 10534136
(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
CID 6436235
Capsianside B
CID 131751075
Capsianoside D
CID 131751077

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate?
The IUPAC name of [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate (CID 162886907) is [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate.
What is the SMILES notation for [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate?
The canonical SMILES for [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate is CCC(C)CCCC(C)CCC=C(C)C(=O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O.
What is the InChIKey of [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate?
The InChIKey is RTEDQIHPIVUIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84O30/c1-5-19(2)8-6-9-20(3)10-7-11-21(4)43(66)80-50-42(35(64)28(57)18-73-50)79-49-41(34(63)27(56)17-72-49)78-48-40(33(62)26(55)16-71-48)77-47-39(32(61)25(54)15-70-47)76-46-38(31(60)24(53)14-69-46)75-45-37(30(59)23(52)13-68-45)74-44-36(65)29(58)22(51)12-67-44/h11,19-20,22-42,44-65H,5-10,12-18H2,1-4H3.
What are the key properties of [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate?
[3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate has a molecular weight of 1165.19 g/mol, XLogP of -6.67, 22 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 2,6,10-trimethyldodec-2-enoate is sourced from PubChem (CID 162886907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).