(1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid

C31H50O9 — CID 162916678

IUPAC(1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
SMILESC[C@@]1(CO)[C@@H]2C[C@]3([C@@H](OC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO)C=C2C(=O)O)[C@@H](C=O)CC[C@@H]13
InChIInChI=1S/C31H50O9/c1-30(20-34)23-18-31(21(19-33)14-15-26(30)31)27(17-22(23)29(38)39)40-28(37)13-9-4-2-3-7-11-24(35)25(36)12-8-5-6-10-16-32/h17,19,21,23-27,32,34-36H,2-16,18,20H2,1H3,(H,38,39)/t21-,23-,24-,25-,26+,27+,30-,31+/m1/s1
InChIKeyNYMNCBJODBXSQY-CVJKNETGSA-N
MW566.73 g/mol
LogP3.55
Rot. Bonds19

About (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid

(1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid (PubChem CID 162916678) has the molecular formula C31H50O9 and a molecular weight of 566.73 g/mol. Its IUPAC name is (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
PubChem CID162916678
Molecular FormulaC31H50O9
Molecular Weight566.73 g/mol
Exact Mass566.35
IUPAC Name(1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
SMILESC[C@@]1(CO)[C@@H]2C[C@]3([C@@H](OC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO)C=C2C(=O)O)[C@@H](C=O)CC[C@@H]13
InChIInChI=1S/C31H50O9/c1-30(20-34)23-18-31(21(19-33)14-15-26(30)31)27(17-22(23)29(38)39)40-28(37)13-9-4-2-3-7-11-24(35)25(36)12-8-5-6-10-16-32/h17,19,21,23-27,32,34-36H,2-16,18,20H2,1H3,(H,38,39)/t21-,23-,24-,25-,26+,27+,30-,31+/m1/s1
InChIKeyNYMNCBJODBXSQY-CVJKNETGSA-N
XLogP3.55
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid with MolForge

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Related Compounds

(1S,2S,5S,6S,7R,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
CID 102239795
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
(2,2,6,6-tetramethylpiperidin-4-yl) 9-formylundecanoate
CID 126548120
methyl 9,18-dihydroxy-10-methoxyoctadecanoate
CID 162861022
(9S,10R)-9,10,16-trihydroxyhexadecanoate
CID 7269315
4-(hydroxymethyl)-9-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-9-oxonon-2-enoic acid
CID 76638051
4,12-dihydroxy-2-methyldodec-2-enoic acid
CID 90823727
methyl 10,18-dihydroxyoctadecanoate
CID 129219404
4,17-dihydroxy-2-methylheptadec-2-enoic acid
CID 57306862
4,14-dihydroxy-2-methyltetradec-2-enoic acid
CID 155224874

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid?
The IUPAC name of (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid (CID 162916678) is (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid?
The canonical SMILES for (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid is C[C@@]1(CO)[C@@H]2C[C@]3([C@@H](OC(=O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCO)C=C2C(=O)O)[C@@H](C=O)CC[C@@H]13.
What is the InChIKey of (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid?
The InChIKey is NYMNCBJODBXSQY-CVJKNETGSA-N. The full InChI is InChI=1S/C31H50O9/c1-30(20-34)23-18-31(21(19-33)14-15-26(30)31)27(17-22(23)29(38)39)40-28(37)13-9-4-2-3-7-11-24(35)25(36)12-8-5-6-10-16-32/h17,19,21,23-27,32,34-36H,2-16,18,20H2,1H3,(H,38,39)/t21-,23-,24-,25-,26+,27+,30-,31+/m1/s1.
What are the key properties of (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid?
(1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid has a molecular weight of 566.73 g/mol, XLogP of 3.55, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7S,10S)-2-formyl-6-(hydroxymethyl)-6-methyl-10-[(9R,10R)-9,10,16-trihydroxyhexadecanoyl]oxytricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid is sourced from PubChem (CID 162916678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).