[4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

C40H62O14 — CID 74029744

IUPAC[4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OCC2OC(OC3CCC4(C)C(C3)C(=O)CC3C4CCC4(C)C3CC3OC5(CCC(C)CO5)C(C)C34)C(O)C(O)C2O)OCC(O)C1O
InChIInChI=1S/C40H62O14/c1-18-6-11-40(50-15-18)19(2)30-28(54-40)14-24-22-13-26(42)25-12-21(7-9-38(25,4)23(22)8-10-39(24,30)5)52-36-34(47)33(46)32(45)29(53-36)17-49-37-35(51-20(3)41)31(44)27(43)16-48-37/h18-19,21-25,27-37,43-47H,6-17H2,1-5H3
InChIKeyLYOWCAVVHJOCKI-UHFFFAOYSA-N
MW766.92 g/mol
LogP1.83
Rot. Bonds6

About [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate

[4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 74029744) has the molecular formula C40H62O14 and a molecular weight of 766.92 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID74029744
Molecular FormulaC40H62O14
Molecular Weight766.92 g/mol
Exact Mass766.41
IUPAC Name[4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)OC1C(OCC2OC(OC3CCC4(C)C(C3)C(=O)CC3C4CCC4(C)C3CC3OC5(CCC(C)CO5)C(C)C34)C(O)C(O)C2O)OCC(O)C1O
InChIInChI=1S/C40H62O14/c1-18-6-11-40(50-15-18)19(2)30-28(54-40)14-24-22-13-26(42)25-12-21(7-9-38(25,4)23(22)8-10-39(24,30)5)52-36-34(47)33(46)32(45)29(53-36)17-49-37-35(51-20(3)41)31(44)27(43)16-48-37/h18-19,21-25,27-37,43-47H,6-17H2,1-5H3
InChIKeyLYOWCAVVHJOCKI-UHFFFAOYSA-N
XLogP1.83
TPSA199.90 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.92
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
The IUPAC name of [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate (CID 74029744) is [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
The canonical SMILES for [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate is CC(=O)OC1C(OCC2OC(OC3CCC4(C)C(C3)C(=O)CC3C4CCC4(C)C3CC3OC5(CCC(C)CO5)C(C)C34)C(O)C(O)C2O)OCC(O)C1O.
What is the InChIKey of [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
The InChIKey is LYOWCAVVHJOCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O14/c1-18-6-11-40(50-15-18)19(2)30-28(54-40)14-24-22-13-26(42)25-12-21(7-9-38(25,4)23(22)8-10-39(24,30)5)52-36-34(47)33(46)32(45)29(53-36)17-49-37-35(51-20(3)41)31(44)27(43)16-48-37/h18-19,21-25,27-37,43-47H,6-17H2,1-5H3.
What are the key properties of [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate?
[4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 766.92 g/mol, XLogP of 1.83, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 74029744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).