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

C37H54O9 — CID 44604423

IUPAC(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid
SMILESC[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)c4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2
InChIInChI=1S/C37H54O9/c1-32-15-12-24-33(2,17-14-29(36(24,5)31(43)44)46-30(42)21-6-8-22(39)9-7-21)23(32)10-11-25-34(3)16-13-27(40)35(4,20-38)26(34)18-28(41)37(25,45)19-32/h6-9,23-29,38-41,45H,10-20H2,1-5H3,(H,43,44)/t23-,24+,25+,26+,27+,28-,29-,32-,33+,34+,35+,36+,37+/m0/s1
InChIKeyDLEILUPSFMLCEI-OCSRNINYSA-N
MW642.83 g/mol
LogP4.91
Rot. Bonds4

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

(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid (PubChem CID 44604423) has the molecular formula C37H54O9 and a molecular weight of 642.83 g/mol. Its IUPAC name is (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[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,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid
PubChem CID44604423
Molecular FormulaC37H54O9
Molecular Weight642.83 g/mol
Exact Mass642.38
IUPAC Name(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid
SMILESC[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)c4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2
InChIInChI=1S/C37H54O9/c1-32-15-12-24-33(2,17-14-29(36(24,5)31(43)44)46-30(42)21-6-8-22(39)9-7-21)23(32)10-11-25-34(3)16-13-27(40)35(4,20-38)26(34)18-28(41)37(25,45)19-32/h6-9,23-29,38-41,45H,10-20H2,1-5H3,(H,43,44)/t23-,24+,25+,26+,27+,28-,29-,32-,33+,34+,35+,36+,37+/m0/s1
InChIKeyDLEILUPSFMLCEI-OCSRNINYSA-N
XLogP4.91
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 54.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[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,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[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,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid (CID 44604423) is (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[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,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[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,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid is C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)c4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2.
What is the InChIKey of (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid?
The InChIKey is DLEILUPSFMLCEI-OCSRNINYSA-N. The full InChI is InChI=1S/C37H54O9/c1-32-15-12-24-33(2,17-14-29(36(24,5)31(43)44)46-30(42)21-6-8-22(39)9-7-21)23(32)10-11-25-34(3)16-13-27(40)35(4,20-38)26(34)18-28(41)37(25,45)19-32/h6-9,23-29,38-41,45H,10-20H2,1-5H3,(H,43,44)/t23-,24+,25+,26+,27+,28-,29-,32-,33+,34+,35+,36+,37+/m0/s1.
What are the key properties of (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid?
(1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid has a molecular weight of 642.83 g/mol, XLogP of 4.91, 4 rotatable bonds, 6 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,20S,21R,23S)-1,19,23-trihydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid is sourced from PubChem (CID 44604423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).