(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-carboxylate

C25H37O4- — CID 155802565

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-carboxylate
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)/p-1/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1
InChIKeyHOJAIZSMUNKBJQ-SXFKLJQYSA-M
MW401.57 g/mol
LogP2.92
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-carboxylate

(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-carboxylate (PubChem CID 155802565) has the molecular formula C25H37O4- and a molecular weight of 401.57 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-carboxylate.

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-carboxylate
PubChem CID155802565
Molecular FormulaC25H37O4-
Molecular Weight401.57 g/mol
Exact Mass401.27
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-carboxylate
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)/p-1/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1
InChIKeyHOJAIZSMUNKBJQ-SXFKLJQYSA-M
XLogP2.92
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-carboxylate 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-carboxylate?
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-carboxylate (CID 155802565) 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-carboxylate.
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-carboxylate?
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-carboxylate 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-carboxylate?
The InChIKey is HOJAIZSMUNKBJQ-SXFKLJQYSA-M. 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)/p-1/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-carboxylate?
(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-carboxylate has a molecular weight of 401.57 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 155802565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).