[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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 51352676

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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/b16-10+/t18-,19-,20-,21?,22-,23-,24+,25+,26-,27-,28-,29+,31+,32+/m1/s1
InChIKeyDQBCTTXPKJBNHF-XVAMCNNQSA-N
MW644.76 g/mol
LogP-0.35
Rot. Bonds10

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

[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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 51352676) has the molecular formula C32H52O13 and a molecular weight of 644.76 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID51352676
Molecular FormulaC32H52O13
Molecular Weight644.76 g/mol
Exact Mass644.34
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CCC2[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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/b16-10+/t18-,19-,20-,21?,22-,23-,24+,25+,26-,27-,28-,29+,31+,32+/m1/s1
InChIKeyDQBCTTXPKJBNHF-XVAMCNNQSA-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 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 51352676) is [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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=C1CCC2[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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-XVAMCNNQSA-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/b16-10+/t18-,19-,20-,21?,22-,23-,24+,25+,26-,27-,28-,29+,31+,32+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5R)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-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 51352676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).