9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C42H52O12S — CID 18391930

IUPAC9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCO[C@H]1[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)OCc2ccccc2)[C@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)O[C@@H]1C
InChIInChI=1S/C42H52O12S/c1-24(2)33-18-29-19-40(22-43)32-17-14-26(4)31(32)20-41(29,42(33,40)38(44)45)23-51-37-36(53-39(46)50-21-28-10-8-7-9-11-28)35(34(49-6)27(5)52-37)54-55(47,48)30-15-12-25(3)13-16-30/h7-13,15-16,18,22,24,26-27,29,31-32,34-37H,14,17,19-21,23H2,1-6H3,(H,44,45)/t26?,27-,29?,31?,32?,34-,35-,36+,37-,40?,41?,42?/m1/s1
InChIKeyYNCHVWLPQMNMMW-QBGINETLSA-N
MW780.93 g/mol
LogP6.49
Rot. Bonds13

About 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 18391930) has the molecular formula C42H52O12S and a molecular weight of 780.93 g/mol. Its IUPAC name is 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID18391930
Molecular FormulaC42H52O12S
Molecular Weight780.93 g/mol
Exact Mass780.32
IUPAC Name9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCO[C@H]1[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)OCc2ccccc2)[C@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)O[C@@H]1C
InChIInChI=1S/C42H52O12S/c1-24(2)33-18-29-19-40(22-43)32-17-14-26(4)31(32)20-41(29,42(33,40)38(44)45)23-51-37-36(53-39(46)50-21-28-10-8-7-9-11-28)35(34(49-6)27(5)52-37)54-55(47,48)30-15-12-25(3)13-16-30/h7-13,15-16,18,22,24,26-27,29,31-32,34-37H,14,17,19-21,23H2,1-6H3,(H,44,45)/t26?,27-,29?,31?,32?,34-,35-,36+,37-,40?,41?,42?/m1/s1
InChIKeyYNCHVWLPQMNMMW-QBGINETLSA-N
XLogP6.49
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 18391930) is 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CO[C@H]1[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OC(=O)OCc2ccccc2)[C@H](OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)C)C43C(=O)O)O[C@@H]1C.
What is the InChIKey of 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is YNCHVWLPQMNMMW-QBGINETLSA-N. The full InChI is InChI=1S/C42H52O12S/c1-24(2)33-18-29-19-40(22-43)32-17-14-26(4)31(32)20-41(29,42(33,40)38(44)45)23-51-37-36(53-39(46)50-21-28-10-8-7-9-11-28)35(34(49-6)27(5)52-37)54-55(47,48)30-15-12-25(3)13-16-30/h7-13,15-16,18,22,24,26-27,29,31-32,34-37H,14,17,19-21,23H2,1-6H3,(H,44,45)/t26?,27-,29?,31?,32?,34-,35-,36+,37-,40?,41?,42?/m1/s1.
What are the key properties of 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 780.93 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-formyl-2-[[(2R,3S,4R,5R,6R)-5-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxycarbonyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 18391930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).