3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one

C41H70O11 — CID 123185728

IUPAC3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one
SMILESC=CC(C)=CC(C)C1CC(O)(C(C)CCC(CC(CC(O)C(C)CC=CC(C)C2CC(C(C)CCC(C)O)C(O)C(=O)O2)OC)OC)C(O)C(=O)O1
InChIInChI=1S/C41H70O11/c1-11-24(2)19-28(6)36-23-41(48,38(45)40(47)52-36)29(7)16-18-31(49-9)20-32(50-10)21-34(43)26(4)13-12-14-27(5)35-22-33(37(44)39(46)51-35)25(3)15-17-30(8)42/h11-12,14,19,25-38,42-45,48H,1,13,15-18,20-23H2,2-10H3
InChIKeyCAKBNJRTIBJOTH-UHFFFAOYSA-N
MW739.00 g/mol
LogP5.06
Rot. Bonds22

About 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one

3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one (PubChem CID 123185728) has the molecular formula C41H70O11 and a molecular weight of 739.00 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one
PubChem CID123185728
Molecular FormulaC41H70O11
Molecular Weight739.00 g/mol
Exact Mass738.49
IUPAC Name3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one
SMILESC=CC(C)=CC(C)C1CC(O)(C(C)CCC(CC(CC(O)C(C)CC=CC(C)C2CC(C(C)CCC(C)O)C(O)C(=O)O2)OC)OC)C(O)C(=O)O1
InChIInChI=1S/C41H70O11/c1-11-24(2)19-28(6)36-23-41(48,38(45)40(47)52-36)29(7)16-18-31(49-9)20-32(50-10)21-34(43)26(4)13-12-14-27(5)35-22-33(37(44)39(46)51-35)25(3)15-17-30(8)42/h11-12,14,19,25-38,42-45,48H,1,13,15-18,20-23H2,2-10H3
InChIKeyCAKBNJRTIBJOTH-UHFFFAOYSA-N
XLogP5.06
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.00
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one with MolForge

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Related Compounds

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CID 23899997
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Lyngbouilloside
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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one?
The IUPAC name of 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one (CID 123185728) is 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one.
What is the SMILES notation for 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one?
The canonical SMILES for 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one is C=CC(C)=CC(C)C1CC(O)(C(C)CCC(CC(CC(O)C(C)CC=CC(C)C2CC(C(C)CCC(C)O)C(O)C(=O)O2)OC)OC)C(O)C(=O)O1.
What is the InChIKey of 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one?
The InChIKey is CAKBNJRTIBJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70O11/c1-11-24(2)19-28(6)36-23-41(48,38(45)40(47)52-36)29(7)16-18-31(49-9)20-32(50-10)21-34(43)26(4)13-12-14-27(5)35-22-33(37(44)39(46)51-35)25(3)15-17-30(8)42/h11-12,14,19,25-38,42-45,48H,1,13,15-18,20-23H2,2-10H3.
What are the key properties of 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one?
3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one has a molecular weight of 739.00 g/mol, XLogP of 5.06, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[9-hydroxy-14-[5-hydroxy-4-(5-hydroxyhexan-2-yl)-6-oxooxan-2-yl]-5,7-dimethoxy-10-methylpentadec-12-en-2-yl]-6-(4-methylhexa-3,5-dien-2-yl)oxan-2-one is sourced from PubChem (CID 123185728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).