[(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

C35H52O8 — CID 21158517

IUPAC[(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
SMILESC/C=C(\C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(OC(=O)CCCCCCCCC)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)42-34-23(5)30(39)35(43-31(40)21(3)9-2)28(32(35,6)7)25(34)18-24(20-36)19-33(41)26(34)17-22(4)29(33)38/h9,17-18,23,25-26,28,30,36,39,41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1
InChIKeyDZEUOJUQURICTC-KFWZAFQTSA-N
MW600.79 g/mol
LogP5.14
Rot. Bonds12

About [(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

[(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 (PubChem CID 21158517) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID21158517
Molecular FormulaC35H52O8
Molecular Weight600.79 g/mol
Exact Mass600.37
IUPAC Name[(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
SMILESC/C=C(\C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(OC(=O)CCCCCCCCC)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)42-34-23(5)30(39)35(43-31(40)21(3)9-2)28(32(35,6)7)25(34)18-24(20-36)19-33(41)26(34)17-22(4)29(33)38/h9,17-18,23,25-26,28,30,36,39,41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1
InChIKeyDZEUOJUQURICTC-KFWZAFQTSA-N
XLogP5.14
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.14
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(\C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(OC(=O)CCCCCCCCC)[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,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?
The InChIKey is DZEUOJUQURICTC-KFWZAFQTSA-N. The full InChI is InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)42-34-23(5)30(39)35(43-31(40)21(3)9-2)28(32(35,6)7)25(34)18-24(20-36)19-33(41)26(34)17-22(4)29(33)38/h9,17-18,23,25-26,28,30,36,39,41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 600.79 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 21158517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).