[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C42H58O8 — CID 164624840

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIInChI=1S/C42H58O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(45)49-38-30(3)41(48)33(36-39(5,6)42(36,38)50-31(4)44)26-32(28-43)27-40(47)34(41)25-29(2)37(40)46/h8-9,11-12,14-15,17-18,20-21,25-26,30,33-34,36,38,43,47-48H,7,10,13,16,19,22-24,27-28H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20+/t30-,33+,34-,36-,38-,40-,41-,42-/m1/s1
InChIKeyKSWGUOSWUPFSIY-HEYPTNDVSA-N
MW690.92 g/mol
LogP6.97
Rot. Bonds16

About [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 164624840) has the molecular formula C42H58O8 and a molecular weight of 690.92 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
PubChem CID164624840
Molecular FormulaC42H58O8
Molecular Weight690.92 g/mol
Exact Mass690.41
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIInChI=1S/C42H58O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(45)49-38-30(3)41(48)33(36-39(5,6)42(36,38)50-31(4)44)26-32(28-43)27-40(47)34(41)25-29(2)37(40)46/h8-9,11-12,14-15,17-18,20-21,25-26,30,33-34,36,38,43,47-48H,7,10,13,16,19,22-24,27-28H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20+/t30-,33+,34-,36-,38-,40-,41-,42-/m1/s1
InChIKeyKSWGUOSWUPFSIY-HEYPTNDVSA-N
XLogP6.97
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 164624840) is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
The InChIKey is KSWGUOSWUPFSIY-HEYPTNDVSA-N. The full InChI is InChI=1S/C42H58O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(45)49-38-30(3)41(48)33(36-39(5,6)42(36,38)50-31(4)44)26-32(28-43)27-40(47)34(41)25-29(2)37(40)46/h8-9,11-12,14-15,17-18,20-21,25-26,30,33-34,36,38,43,47-48H,7,10,13,16,19,22-24,27-28H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20+/t30-,33+,34-,36-,38-,40-,41-,42-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 690.92 g/mol, XLogP of 6.97, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 164624840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).