[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate

C28H38O8 — CID 73334297

IUPAC[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
SMILESCOC1=CC(=O)[C@H](OC(=O)[C@@]23C(C(C)C)=C[C@H]4C[C@]2(C=O)[C@@H]2CC[C@@H](C)[C@H]2C[C@]43CO)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C28H38O8/c1-14(2)19-8-16-10-27(13-30)18-7-6-15(3)17(18)11-26(16,12-29)28(19,27)24(33)36-23-20(31)9-21(35-5)22(32)25(23,4)34/h8-9,13-18,22-23,29,32,34H,6-7,10-12H2,1-5H3/t15-,16+,17-,18-,22+,23+,25+,26+,27+,28-/m1/s1
InChIKeyVEIBLLDOLQXIOO-RIPKPKROSA-N
MW502.60 g/mol
LogP1.96
Rot. Bonds6

About [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate

[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate (PubChem CID 73334297) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate.

Molecular Properties

Compound Name[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
PubChem CID73334297
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
SMILESCOC1=CC(=O)[C@H](OC(=O)[C@@]23C(C(C)C)=C[C@H]4C[C@]2(C=O)[C@@H]2CC[C@@H](C)[C@H]2C[C@]43CO)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C28H38O8/c1-14(2)19-8-16-10-27(13-30)18-7-6-15(3)17(18)11-26(16,12-29)28(19,27)24(33)36-23-20(31)9-21(35-5)22(32)25(23,4)34/h8-9,13-18,22-23,29,32,34H,6-7,10-12H2,1-5H3/t15-,16+,17-,18-,22+,23+,25+,26+,27+,28-/m1/s1
InChIKeyVEIBLLDOLQXIOO-RIPKPKROSA-N
XLogP1.96
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate with MolForge

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Related Compounds

(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-2-(2-methylpropoxymethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 15458238
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4R,5R,8R,9S,11S)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
CID 24939522
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,5R,8R)-2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
CID 139583208
(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(2-methoxyethoxymethoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57196184
(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 162944216
(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 22082715
(1R,2S,4R,5R,8R,9S,11R)-2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57231835
2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 23286172
(1S,2R,4S,5S,8S,9R,11S)-9-formyl-2-(heptoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57280775
(1S,2R,4S,5S,8S,9R,11S)-2-(decoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57289620
9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 23286131
(5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 10391426

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?
The IUPAC name of [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate (CID 73334297) is [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate.
What is the SMILES notation for [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?
The canonical SMILES for [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate is COC1=CC(=O)[C@H](OC(=O)[C@@]23C(C(C)C)=C[C@H]4C[C@]2(C=O)[C@@H]2CC[C@@H](C)[C@H]2C[C@]43CO)[C@@](C)(O)[C@H]1O.
What is the InChIKey of [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?
The InChIKey is VEIBLLDOLQXIOO-RIPKPKROSA-N. The full InChI is InChI=1S/C28H38O8/c1-14(2)19-8-16-10-27(13-30)18-7-6-15(3)17(18)11-26(16,12-29)28(19,27)24(33)36-23-20(31)9-21(35-5)22(32)25(23,4)34/h8-9,13-18,22-23,29,32,34H,6-7,10-12H2,1-5H3/t15-,16+,17-,18-,22+,23+,25+,26+,27+,28-/m1/s1.
What are the key properties of [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?
[(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S)-5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl] (1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-(hydroxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate is sourced from PubChem (CID 73334297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).