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

C32H46O6 — CID 142790195

IUPAC(2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
SMILESCC(=C/C(C)C/C=C/C(C)=C/C(C)C(=O)C(C)[C@](C)(O)CC/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C32H46O6/c1-21(18-23(3)12-14-28-25(5)13-15-30(35)38-28)10-9-11-22(2)19-26(6)31(36)27(7)32(8,37)17-16-24(4)20-29(33)34/h9,11-15,18-21,25-28,37H,10,16-17H2,1-8H3,(H,33,34)/b11-9+,14-12+,22-19+,23-18-,24-20+/t21?,25-,26?,27?,28-,32+/m0/s1
InChIKeyQTLVYPQKRWQRBJ-BXXAIBKTSA-N
MW526.71 g/mol
LogP6.54
Rot. Bonds14

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

(2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid (PubChem CID 142790195) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-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(2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
PubChem CID142790195
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name(2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
SMILESCC(=C/C(C)C/C=C/C(C)=C/C(C)C(=O)C(C)[C@](C)(O)CC/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C32H46O6/c1-21(18-23(3)12-14-28-25(5)13-15-30(35)38-28)10-9-11-22(2)19-26(6)31(36)27(7)32(8,37)17-16-24(4)20-29(33)34/h9,11-15,18-21,25-28,37H,10,16-17H2,1-8H3,(H,33,34)/b11-9+,14-12+,22-19+,23-18-,24-20+/t21?,25-,26?,27?,28-,32+/m0/s1
InChIKeyQTLVYPQKRWQRBJ-BXXAIBKTSA-N
XLogP6.54
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 ≤ 56.54
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 (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-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 (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-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 (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid (CID 142790195) is (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-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 (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-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 (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-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/C(C)C/C=C/C(C)=C/C(C)C(=O)C(C)[C@](C)(O)CC/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C.
What is the InChIKey of (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-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 QTLVYPQKRWQRBJ-BXXAIBKTSA-N. The full InChI is InChI=1S/C32H46O6/c1-21(18-23(3)12-14-28-25(5)13-15-30(35)38-28)10-9-11-22(2)19-26(6)31(36)27(7)32(8,37)17-16-24(4)20-29(33)34/h9,11-15,18-21,25-28,37H,10,16-17H2,1-8H3,(H,33,34)/b11-9+,14-12+,22-19+,23-18-,24-20+/t21?,25-,26?,27?,28-,32+/m0/s1.
What are the key properties of (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-heptamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
(2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-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 6.54, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6R,10E,12E,16Z,18E)-6-hydroxy-3,6,7,9,11,15,17-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 142790195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).