[(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate

C22H34O6 — CID 156582916

IUPAC[(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)CC[C@]23CC[C@H]4[C@](C)(CO)[C@H](O)CC[C@]4(C)C2=C[C@H]1[C@H]3O
InChIInChI=1S/C22H34O6/c1-13(24)28-12-22(27)9-8-21-7-4-15-19(2,16(21)10-14(22)18(21)26)6-5-17(25)20(15,3)11-23/h10,14-15,17-18,23,25-27H,4-9,11-12H2,1-3H3/t14-,15+,17+,18+,19-,20-,21+,22-/m0/s1
InChIKeyISDNAYJHEUWYFM-HEPFSLRFSA-N
MW394.51 g/mol
LogP1.55
Rot. Bonds3

About [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate

[(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate (PubChem CID 156582916) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate
PubChem CID156582916
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate
SMILESCC(=O)OC[C@@]1(O)CC[C@]23CC[C@H]4[C@](C)(CO)[C@H](O)CC[C@]4(C)C2=C[C@H]1[C@H]3O
InChIInChI=1S/C22H34O6/c1-13(24)28-12-22(27)9-8-21-7-4-15-19(2,16(21)10-14(22)18(21)26)6-5-17(25)20(15,3)11-23/h10,14-15,17-18,23,25-27H,4-9,11-12H2,1-3H3/t14-,15+,17+,18+,19-,20-,21+,22-/m0/s1
InChIKeyISDNAYJHEUWYFM-HEPFSLRFSA-N
XLogP1.55
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate?
The IUPAC name of [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate (CID 156582916) is [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate.
What is the SMILES notation for [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate?
The canonical SMILES for [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate is CC(=O)OC[C@@]1(O)CC[C@]23CC[C@H]4[C@](C)(CO)[C@H](O)CC[C@]4(C)C2=C[C@H]1[C@H]3O.
What is the InChIKey of [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate?
The InChIKey is ISDNAYJHEUWYFM-HEPFSLRFSA-N. The full InChI is InChI=1S/C22H34O6/c1-13(24)28-12-22(27)9-8-21-7-4-15-19(2,16(21)10-14(22)18(21)26)6-5-17(25)20(15,3)11-23/h10,14-15,17-18,23,25-27H,4-9,11-12H2,1-3H3/t14-,15+,17+,18+,19-,20-,21+,22-/m0/s1.
What are the key properties of [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate?
[(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate has a molecular weight of 394.51 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,6R,9S,12S,13R,16R)-6,13,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[10.3.1.01,10.04,9]hexadec-10-enyl]methyl acetate is sourced from PubChem (CID 156582916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).