(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid

C38H56O9 — CID 122180161

IUPAC(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid
SMILESCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C[C@@]5(O)[C@H](CC[C@@H]43)[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H]5O)[C@@]2(C)C(=O)O)cc1O
InChIInChI=1S/C38H56O9/c1-33(2)27-19-29(41)38(45)20-34(3)15-12-25-35(4,24(34)10-11-26(38)36(27,5)16-13-28(33)40)17-14-30(37(25,6)32(43)44)47-31(42)21-8-9-23(46-7)22(39)18-21/h8-9,18,24-30,39-41,45H,10-17,19-20H2,1-7H3,(H,43,44)/t24-,25+,26+,27-,28+,29-,30-,34-,35+,36+,37+,38+/m0/s1
InChIKeyNBJOSEVZMRGBSS-WNRWCFFQSA-N
MW656.86 g/mol
LogP5.95
Rot. Bonds4

About (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid

(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid (PubChem CID 122180161) has the molecular formula C38H56O9 and a molecular weight of 656.86 g/mol. Its IUPAC name is (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid
PubChem CID122180161
Molecular FormulaC38H56O9
Molecular Weight656.86 g/mol
Exact Mass656.39
IUPAC Name(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid
SMILESCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C[C@@]5(O)[C@H](CC[C@@H]43)[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H]5O)[C@@]2(C)C(=O)O)cc1O
InChIInChI=1S/C38H56O9/c1-33(2)27-19-29(41)38(45)20-34(3)15-12-25-35(4,24(34)10-11-26(38)36(27,5)16-13-28(33)40)17-14-30(37(25,6)32(43)44)47-31(42)21-8-9-23(46-7)22(39)18-21/h8-9,18,24-30,39-41,45H,10-17,19-20H2,1-7H3,(H,43,44)/t24-,25+,26+,27-,28+,29-,30-,34-,35+,36+,37+,38+/m0/s1
InChIKeyNBJOSEVZMRGBSS-WNRWCFFQSA-N
XLogP5.95
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 55.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid?
The IUPAC name of (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid (CID 122180161) is (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid.
What is the SMILES notation for (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid?
The canonical SMILES for (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid is COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C[C@@]5(O)[C@H](CC[C@@H]43)[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H]5O)[C@@]2(C)C(=O)O)cc1O.
What is the InChIKey of (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid?
The InChIKey is NBJOSEVZMRGBSS-WNRWCFFQSA-N. The full InChI is InChI=1S/C38H56O9/c1-33(2)27-19-29(41)38(45)20-34(3)15-12-25-35(4,24(34)10-11-26(38)36(27,5)16-13-28(33)40)17-14-30(37(25,6)32(43)44)47-31(42)21-8-9-23(46-7)22(39)18-21/h8-9,18,24-30,39-41,45H,10-17,19-20H2,1-7H3,(H,43,44)/t24-,25+,26+,27-,28+,29-,30-,34-,35+,36+,37+,38+/m0/s1.
What are the key properties of (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid?
(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid has a molecular weight of 656.86 g/mol, XLogP of 5.95, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,19,23-trihydroxy-8-(3-hydroxy-4-methoxybenzoyl)oxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid is sourced from PubChem (CID 122180161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).