[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C32H52O13 — CID 75630070

IUPAC[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC3OC(CO)C(O)C(O)C3O)CCCC2(C)C1CCC(C)=CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3
InChIKeyDQBCTTXPKJBNHF-UHFFFAOYSA-N
MW644.76 g/mol
LogP-0.35
Rot. Bonds10

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 75630070) has the molecular formula C32H52O13 and a molecular weight of 644.76 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID75630070
Molecular FormulaC32H52O13
Molecular Weight644.76 g/mol
Exact Mass644.34
IUPAC Name[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2C(C)(C(=O)OC3OC(CO)C(O)C(O)C3O)CCCC2(C)C1CCC(C)=CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3
InChIKeyDQBCTTXPKJBNHF-UHFFFAOYSA-N
XLogP-0.35
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 5-0.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 75630070) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CCC2C(C)(C(=O)OC3OC(CO)C(O)C(O)C3O)CCCC2(C)C1CCC(C)=CCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is DQBCTTXPKJBNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3.
What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 644.76 g/mol, XLogP of -0.35, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,4a-dimethyl-6-methylidene-5-[3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 75630070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).