[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate

C40H62O8 — CID 72714534

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C40H62O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h14-15,23-24,28,31-32,34,36,44-46H,7-13,16-22,25-26H2,1-6H3/b15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1
InChIKeyOJSQLQBNCVDSFR-LYGGWFSHSA-N
MW670.93 g/mol
LogP7.09
Rot. Bonds18

About [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate (PubChem CID 72714534) has the molecular formula C40H62O8 and a molecular weight of 670.93 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate
PubChem CID72714534
Molecular FormulaC40H62O8
Molecular Weight670.93 g/mol
Exact Mass670.44
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C40H62O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h14-15,23-24,28,31-32,34,36,44-46H,7-13,16-22,25-26H2,1-6H3/b15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1
InChIKeyOJSQLQBNCVDSFR-LYGGWFSHSA-N
XLogP7.09
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.93
LogP ≤ 57.09
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-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate 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-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate (CID 72714534) is [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate?
The InChIKey is OJSQLQBNCVDSFR-LYGGWFSHSA-N. The full InChI is InChI=1S/C40H62O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h14-15,23-24,28,31-32,34,36,44-46H,7-13,16-22,25-26H2,1-6H3/b15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate?
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate has a molecular weight of 670.93 g/mol, XLogP of 7.09, 18 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-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 72714534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).