(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid

C25H38O4 — CID 146682259

IUPAC(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid
SMILESCC(C)[C@H]1C[C@@H](O)[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)O)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1
InChIKeyHOJAIZSMUNKBJQ-SXFKLJQYSA-N
MW402.58 g/mol
LogP4.26
Rot. Bonds3

About (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid

(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid (PubChem CID 146682259) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid
PubChem CID146682259
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid
SMILESCC(C)[C@H]1C[C@@H](O)[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)O)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12
InChIInChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1
InChIKeyHOJAIZSMUNKBJQ-SXFKLJQYSA-N
XLogP4.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid?
The IUPAC name of (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid (CID 146682259) is (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid?
The canonical SMILES for (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid is CC(C)[C@H]1C[C@@H](O)[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)O)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12.
What is the InChIKey of (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid?
The InChIKey is HOJAIZSMUNKBJQ-SXFKLJQYSA-N. The full InChI is InChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1.
What are the key properties of (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid?
(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid has a molecular weight of 402.58 g/mol, XLogP of 4.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic acid is sourced from PubChem (CID 146682259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).