[5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate

C35H46I2O10S — CID 121391543

IUPAC[5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate
SMILESCCCCC/C=C/C=C/C=C/C(=O)OC1C(SI)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C2C(C)(I)C12OC(=O)C(C)CC
InChIInChI=1S/C35H46I2O10S/c1-6-8-9-10-11-12-13-14-15-16-22(39)45-27-28(48-37)33(43)21-17-20(4)25(40)34(21,44)30(42)32(18-38)26(46-32)23(33)24-31(5,36)35(24,27)47-29(41)19(3)7-2/h11-17,19,21,23-24,26-28,30,38,42-44H,6-10,18H2,1-5H3/b12-11+,14-13+,16-15+
InChIKeyVRBUWINBVXAZMT-UVKUXWPTSA-N
MW912.62 g/mol
LogP4.49
Rot. Bonds13

About [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate

[5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate (PubChem CID 121391543) has the molecular formula C35H46I2O10S and a molecular weight of 912.62 g/mol. Its IUPAC name is [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate.

Molecular Properties

Compound Name[5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate
PubChem CID121391543
Molecular FormulaC35H46I2O10S
Molecular Weight912.62 g/mol
Exact Mass912.09
IUPAC Name[5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate
SMILESCCCCC/C=C/C=C/C=C/C(=O)OC1C(SI)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C2C(C)(I)C12OC(=O)C(C)CC
InChIInChI=1S/C35H46I2O10S/c1-6-8-9-10-11-12-13-14-15-16-22(39)45-27-28(48-37)33(43)21-17-20(4)25(40)34(21,44)30(42)32(18-38)26(46-32)23(33)24-31(5,36)35(24,27)47-29(41)19(3)7-2/h11-17,19,21,23-24,26-28,30,38,42-44H,6-10,18H2,1-5H3/b12-11+,14-13+,16-15+
InChIKeyVRBUWINBVXAZMT-UVKUXWPTSA-N
XLogP4.49
TPSA163.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.62
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate?
The IUPAC name of [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate (CID 121391543) is [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate.
What is the SMILES notation for [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate?
The canonical SMILES for [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate is CCCCC/C=C/C=C/C=C/C(=O)OC1C(SI)C2(O)C(C3OC3(CO)C(O)C3(O)C(=O)C(C)=CC32)C2C(C)(I)C12OC(=O)C(C)CC.
What is the InChIKey of [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate?
The InChIKey is VRBUWINBVXAZMT-UVKUXWPTSA-N. The full InChI is InChI=1S/C35H46I2O10S/c1-6-8-9-10-11-12-13-14-15-16-22(39)45-27-28(48-37)33(43)21-17-20(4)25(40)34(21,44)30(42)32(18-38)26(46-32)23(33)24-31(5,36)35(24,27)47-29(41)19(3)7-2/h11-17,19,21,23-24,26-28,30,38,42-44H,6-10,18H2,1-5H3/b12-11+,14-13+,16-15+.
What are the key properties of [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate?
[5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate has a molecular weight of 912.62 g/mol, XLogP of 4.49, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,11-trihydroxy-4-(hydroxymethyl)-15-iodo-12-iodosulfanyl-8,15-dimethyl-14-(2-methylbutanoyloxy)-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] (2E,4E,6E)-dodeca-2,4,6-trienoate is sourced from PubChem (CID 121391543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).