[(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate

C36H48O7 — CID 162905681

IUPAC[(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate
SMILESCCCCCC=CC=CC=CC=CC(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C
InChIInChI=1S/C36H48O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-30(39)43-36-32(34(36,5)6)29-21-26(22-37)20-27-28(19-23(2)31(27)40)35(29,41)24(3)33(36)42-25(4)38/h11-19,21,24,27-29,32-33,37,41H,7-10,20,22H2,1-6H3/t24-,27-,28+,29+,32-,33-,35+,36-/m1/s1
InChIKeyRGBRYUCMHFCUTD-HXJLTWHPSA-N
MW592.77 g/mol
LogP5.74
Rot. Bonds11

About [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate

[(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate (PubChem CID 162905681) has the molecular formula C36H48O7 and a molecular weight of 592.77 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate
PubChem CID162905681
Molecular FormulaC36H48O7
Molecular Weight592.77 g/mol
Exact Mass592.34
IUPAC Name[(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate
SMILESCCCCCC=CC=CC=CC=CC(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C
InChIInChI=1S/C36H48O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-30(39)43-36-32(34(36,5)6)29-21-26(22-37)20-27-28(19-23(2)31(27)40)35(29,41)24(3)33(36)42-25(4)38/h11-19,21,24,27-29,32-33,37,41H,7-10,20,22H2,1-6H3/t24-,27-,28+,29+,32-,33-,35+,36-/m1/s1
InChIKeyRGBRYUCMHFCUTD-HXJLTWHPSA-N
XLogP5.74
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
CID 91432566
[13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
CID 3748772
[(1S,2R,6R,10S,11S,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] tetradeca-2,4,6,8-tetraenoate
CID 163015159
[(1R,2R,6S,10S,11R,13S,14R,15R)-1,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 101104298
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-deca-2,4-dienoate
CID 155543496
[(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] (2E,4E,6Z)-deca-2,4,6-trienoate
CID 162982810
[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] dec-4-enoate
CID 75576574
[(1S,2S,6R,10S,11S,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
CID 177489724
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 155520110
[(1S,2S,6R,10S,11S,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] acetate
CID 98943036
[(1R,2R,6S,10S,11R,13S,14R,15R)-1-hydroxy-4,8,12,12,15-pentamethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
CID 15487598
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecoxy-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 20613010

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate (CID 162905681) is [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate is CCCCCC=CC=CC=CC=CC(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate?
The InChIKey is RGBRYUCMHFCUTD-HXJLTWHPSA-N. The full InChI is InChI=1S/C36H48O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-30(39)43-36-32(34(36,5)6)29-21-26(22-37)20-27-28(19-23(2)31(27)40)35(29,41)24(3)33(36)42-25(4)38/h11-19,21,24,27-29,32-33,37,41H,7-10,20,22H2,1-6H3/t24-,27-,28+,29+,32-,33-,35+,36-/m1/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate?
[(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate has a molecular weight of 592.77 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate is sourced from PubChem (CID 162905681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).