[(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate

C35H54O5 — CID 118231080

IUPAC[(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C[C@]35C=C(C)C(=O)[C@@]5(O)CC(CO)=C[C@H]4[C@@H]1C2(C)C
InChIInChI=1S/C35H54O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(37)40-35-20-25(3)33-23-32(33)19-24(2)30(38)34(32,39)21-26(22-36)18-27(33)29(35)31(35,4)5/h18-19,25,27,29,36,39H,6-17,20-23H2,1-5H3/t25-,27+,29-,32-,33+,34+,35+/m1/s1
InChIKeySUFBAWSWONMSDO-TXNBPKGHSA-N
MW554.81 g/mol
LogP7.24
Rot. Bonds14

About [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate

[(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate (PubChem CID 118231080) has the molecular formula C35H54O5 and a molecular weight of 554.81 g/mol. Its IUPAC name is [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate.

Molecular Properties

Compound Name[(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate
PubChem CID118231080
Molecular FormulaC35H54O5
Molecular Weight554.81 g/mol
Exact Mass554.40
IUPAC Name[(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C[C@]35C=C(C)C(=O)[C@@]5(O)CC(CO)=C[C@H]4[C@@H]1C2(C)C
InChIInChI=1S/C35H54O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(37)40-35-20-25(3)33-23-32(33)19-24(2)30(38)34(32,39)21-26(22-36)18-27(33)29(35)31(35,4)5/h18-19,25,27,29,36,39H,6-17,20-23H2,1-5H3/t25-,27+,29-,32-,33+,34+,35+/m1/s1
InChIKeySUFBAWSWONMSDO-TXNBPKGHSA-N
XLogP7.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.81
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate?
The IUPAC name of [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate (CID 118231080) is [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate.
What is the SMILES notation for [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate?
The canonical SMILES for [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C[C@]35C=C(C)C(=O)[C@@]5(O)CC(CO)=C[C@H]4[C@@H]1C2(C)C.
What is the InChIKey of [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate?
The InChIKey is SUFBAWSWONMSDO-TXNBPKGHSA-N. The full InChI is InChI=1S/C35H54O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(37)40-35-20-25(3)33-23-32(33)19-24(2)30(38)34(32,39)21-26(22-36)18-27(33)29(35)31(35,4)5/h18-19,25,27,29,36,39H,6-17,20-23H2,1-5H3/t25-,27+,29-,32-,33+,34+,35+/m1/s1.
What are the key properties of [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate?
[(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate has a molecular weight of 554.81 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,11S,12R,14S,16R)-7-hydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] tetradecanoate is sourced from PubChem (CID 118231080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).