[(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate

About [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate

[(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate (PubChem CID 118231076) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate.

Molecular Properties

Compound Name	[(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate
PubChem CID	118231076
Molecular Formula	C31H46O6
Molecular Weight	514.70 g/mol
Exact Mass	514.33
IUPAC Name	[(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate
SMILES	CCCCCCCCCC(=O)O[C@@]12[C@H](O)[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
InChI	InChI=1S/C31H46O6/c1-6-7-8-9-10-11-12-13-23(33)37-31-24(27(31,4)5)22-14-21(17-32)16-30(36)25(34)19(2)15-28(30)18-29(22,28)20(3)26(31)35/h14-15,20,22,24,26,32,35-36H,6-13,16-18H2,1-5H3/t20-,22+,24-,26-,28-,29+,30+,31-/m1/s1
InChIKey	ABDCAJOQUWTOGD-RVEMKHGESA-N
XLogP	4.65
TPSA	104.06 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate?

The IUPAC name of [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate (CID 118231076) is [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate.

What is the SMILES notation for [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate?

The canonical SMILES for [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate is CCCCCCCCCC(=O)O[C@@]12[C@H](O)[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 [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate?

The InChIKey is ABDCAJOQUWTOGD-RVEMKHGESA-N. The full InChI is InChI=1S/C31H46O6/c1-6-7-8-9-10-11-12-13-23(33)37-31-24(27(31,4)5)22-14-21(17-32)16-30(36)25(34)19(2)15-28(30)18-29(22,28)20(3)26(31)35/h14-15,20,22,24,26,32,35-36H,6-13,16-18H2,1-5H3/t20-,22+,24-,26-,28-,29+,30+,31-/m1/s1.

What are the key properties of [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate?

[(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate has a molecular weight of 514.70 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,7R,11S,12R,14S,15R,16S)-7,15-dihydroxy-9-(hydroxymethyl)-5,13,13,16-tetramethyl-6-oxo-14-pentacyclo[9.5.0.01,3.03,7.012,14]hexadeca-4,9-dienyl] decanoate is sourced from PubChem (CID 118231076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).