(5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid

C32H46O6 — CID 57132589

IUPAC(5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
SMILESCC(C=CC[C@@H](C)C=C(C)C=C[C@@H]1OC(=O)C=C[C@@H]1C)=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CC(=O)O
InChIInChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/t20-,24+,25-,26+,27-,28+,32-/m1/s1
InChIKeyQECBVZBMGUAZDL-FMXDKCMHSA-N
MW526.71 g/mol
LogP6.39
Rot. Bonds14

About (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid

(5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid (PubChem CID 57132589) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid.

Molecular Properties

Compound Name(5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
PubChem CID57132589
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name(5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
SMILESCC(C=CC[C@@H](C)C=C(C)C=C[C@@H]1OC(=O)C=C[C@@H]1C)=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CC(=O)O
InChIInChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/t20-,24+,25-,26+,27-,28+,32-/m1/s1
InChIKeyQECBVZBMGUAZDL-FMXDKCMHSA-N
XLogP6.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
The IUPAC name of (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid (CID 57132589) is (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid.
What is the SMILES notation for (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
The canonical SMILES for (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid is CC(C=CC[C@@H](C)C=C(C)C=C[C@@H]1OC(=O)C=C[C@@H]1C)=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=CC(=O)O.
What is the InChIKey of (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
The InChIKey is QECBVZBMGUAZDL-FMXDKCMHSA-N. The full InChI is InChI=1S/C32H46O6/c1-20(16-22(3)12-14-28-24(5)13-15-30(35)38-28)10-9-11-21(2)17-25(6)31(36)27(8)32(37)26(7)18-23(4)19-29(33)34/h9,11-17,19-20,24-28,32,37H,10,18H2,1-8H3,(H,33,34)/t20-,24+,25-,26+,27-,28+,32-/m1/s1.
What are the key properties of (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
(5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid has a molecular weight of 526.71 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S,9R,15R)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid is sourced from PubChem (CID 57132589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).