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

C32H48O7 — CID 162933954

IUPAC[(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@H]3[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C32H48O7/c1-7-8-9-10-11-12-13-14-25(35)39-32-27(30(32,5)6)23-16-22(18-33)17-31(37)24(15-19(2)28(31)36)26(23)20(3)29(32)38-21(4)34/h15-16,20,23-24,26-27,29,33,37H,7-14,17-18H2,1-6H3/t20-,23+,24+,26+,27+,29+,31+,32+/m0/s1
InChIKeyFWDRZTOWOFCZKS-LXKDZQMESA-N
MW544.73 g/mol
LogP5.08
Rot. Bonds11

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

[(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate (PubChem CID 162933954) has the molecular formula C32H48O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
PubChem CID162933954
Molecular FormulaC32H48O7
Molecular Weight544.73 g/mol
Exact Mass544.34
IUPAC Name[(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@H]3[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C32H48O7/c1-7-8-9-10-11-12-13-14-25(35)39-32-27(30(32,5)6)23-16-22(18-33)17-31(37)24(15-19(2)28(31)36)26(23)20(3)29(32)38-21(4)34/h15-16,20,23-24,26-27,29,33,37H,7-14,17-18H2,1-6H3/t20-,23+,24+,26+,27+,29+,31+,32+/m0/s1
InChIKeyFWDRZTOWOFCZKS-LXKDZQMESA-N
XLogP5.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 55.08
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'}

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

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Related Compounds

[(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
[(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate
CID 154972147
[(2R,6R,10S,11R,13R,14R,15S)-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-(2-oxopropyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 129082876
[(1R,2R,6S,10R,11S,13R,14S,15S)-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] tetradecanoate
CID 90473613
[(1S,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-butanoyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 91530323
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
CID 24837274
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate
CID 130476771
[(1S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 146262747
[(1R,2S,6R,10R,11R,13S,14R,15S)-2,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-(2-methylbut-2-enoyloxy)-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
CID 123953010
[(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 100999001
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-nonadecanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
CID 166627447
[(1S,2R,6R,10S,11R,13S,14R,15R)-6,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-1-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
CID 21158517

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?
The IUPAC name of [(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate (CID 162933954) is [(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate.
What is the SMILES notation for [(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?
The canonical SMILES for [(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate is CCCCCCCCCC(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@H]3[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?
The InChIKey is FWDRZTOWOFCZKS-LXKDZQMESA-N. The full InChI is InChI=1S/C32H48O7/c1-7-8-9-10-11-12-13-14-25(35)39-32-27(30(32,5)6)23-16-22(18-33)17-31(37)24(15-19(2)28(31)36)26(23)20(3)29(32)38-21(4)34/h15-16,20,23-24,26-27,29,33,37H,7-14,17-18H2,1-6H3/t20-,23+,24+,26+,27+,29+,31+,32+/m0/s1.
What are the key properties of [(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate?
[(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate has a molecular weight of 544.73 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11R,13S,14R,15S)-14-acetyloxy-6-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate is sourced from PubChem (CID 162933954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).