(4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

C46H80O12 — CID 6475687

IUPAC(4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
SMILESCCC1/C=C/C=C/CCC(O)C(C)C(O)CC(OC)CC(O)C(C)C(O)C(CC)/C=C/C(=O)OC2CC3(CCC(C)C(CC(O)C(C)O)O3)OC(CC1)C2CCCO
InChIInChI=1S/C46H80O12/c1-8-33-15-12-10-11-13-17-37(49)30(4)38(50)25-35(55-7)26-39(51)31(5)45(54)34(9-2)19-21-44(53)56-43-28-46(57-41(20-18-33)36(43)16-14-24-47)23-22-29(3)42(58-46)27-40(52)32(6)48/h10-12,15,19,21,29-43,45,47-52,54H,8-9,13-14,16-18,20,22-28H2,1-7H3/b11-10+,15-12+,21-19+
InChIKeyFLYKWDUJFCRUET-VRIAYSOYSA-N
MW825.13 g/mol
LogP5.53
Rot. Bonds9

About (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

(4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (PubChem CID 6475687) has the molecular formula C46H80O12 and a molecular weight of 825.13 g/mol. Its IUPAC name is (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one.

Molecular Properties

Compound Name(4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
PubChem CID6475687
Molecular FormulaC46H80O12
Molecular Weight825.13 g/mol
Exact Mass824.56
IUPAC Name(4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
SMILESCCC1/C=C/C=C/CCC(O)C(C)C(O)CC(OC)CC(O)C(C)C(O)C(CC)/C=C/C(=O)OC2CC3(CCC(C)C(CC(O)C(C)O)O3)OC(CC1)C2CCCO
InChIInChI=1S/C46H80O12/c1-8-33-15-12-10-11-13-17-37(49)30(4)38(50)25-35(55-7)26-39(51)31(5)45(54)34(9-2)19-21-44(53)56-43-28-46(57-41(20-18-33)36(43)16-14-24-47)23-22-29(3)42(58-46)27-40(52)32(6)48/h10-12,15,19,21,29-43,45,47-52,54H,8-9,13-14,16-18,20,22-28H2,1-7H3/b11-10+,15-12+,21-19+
InChIKeyFLYKWDUJFCRUET-VRIAYSOYSA-N
XLogP5.53
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500825.13
LogP ≤ 55.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?
The IUPAC name of (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (CID 6475687) is (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one.
What is the SMILES notation for (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?
The canonical SMILES for (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is CCC1/C=C/C=C/CCC(O)C(C)C(O)CC(OC)CC(O)C(C)C(O)C(CC)/C=C/C(=O)OC2CC3(CCC(C)C(CC(O)C(C)O)O3)OC(CC1)C2CCCO.
What is the InChIKey of (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?
The InChIKey is FLYKWDUJFCRUET-VRIAYSOYSA-N. The full InChI is InChI=1S/C46H80O12/c1-8-33-15-12-10-11-13-17-37(49)30(4)38(50)25-35(55-7)26-39(51)31(5)45(54)34(9-2)19-21-44(53)56-43-28-46(57-41(20-18-33)36(43)16-14-24-47)23-22-29(3)42(58-46)27-40(52)32(6)48/h10-12,15,19,21,29-43,45,47-52,54H,8-9,13-14,16-18,20,22-28H2,1-7H3/b11-10+,15-12+,21-19+.
What are the key properties of (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?
(4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one has a molecular weight of 825.13 g/mol, XLogP of 5.53, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,18E,20E)-6'-(2,3-dihydroxybutyl)-6,22-diethyl-7,9,13,15-tetrahydroxy-29-(3-hydroxypropyl)-11-methoxy-5',8,14-trimethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is sourced from PubChem (CID 6475687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).