(1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol

C24H36O6 — CID 166831628

IUPAC(1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
SMILESCC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4C3CC[C@@]2(C)CC1
InChIInChI=1S/C24H36O6/c1-12(2)14-6-8-24(3)9-7-16-15(18(14)24)5-4-13(10-25)20-21(16)30-23-22(29-20)19(27)17(26)11-28-23/h4,12,15-17,19-23,25-27H,5-11H2,1-3H3/t15-,16?,17+,19-,20+,21+,22+,23-,24+/m0/s1
InChIKeyLTNJVMZJBGPNMO-RLVKHCDVSA-N
MW420.55 g/mol
LogP2.32
Rot. Bonds2

About (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol

(1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol (PubChem CID 166831628) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol.

Molecular Properties

Compound Name(1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
PubChem CID166831628
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name(1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
SMILESCC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4C3CC[C@@]2(C)CC1
InChIInChI=1S/C24H36O6/c1-12(2)14-6-8-24(3)9-7-16-15(18(14)24)5-4-13(10-25)20-21(16)30-23-22(29-20)19(27)17(26)11-28-23/h4,12,15-17,19-23,25-27H,5-11H2,1-3H3/t15-,16?,17+,19-,20+,21+,22+,23-,24+/m0/s1
InChIKeyLTNJVMZJBGPNMO-RLVKHCDVSA-N
XLogP2.32
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol?
The IUPAC name of (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol (CID 166831628) is (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol.
What is the SMILES notation for (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol?
The canonical SMILES for (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol is CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4C3CC[C@@]2(C)CC1.
What is the InChIKey of (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol?
The InChIKey is LTNJVMZJBGPNMO-RLVKHCDVSA-N. The full InChI is InChI=1S/C24H36O6/c1-12(2)14-6-8-24(3)9-7-16-15(18(14)24)5-4-13(10-25)20-21(16)30-23-22(29-20)19(27)17(26)11-28-23/h4,12,15-17,19-23,25-27H,5-11H2,1-3H3/t15-,16?,17+,19-,20+,21+,22+,23-,24+/m0/s1.
What are the key properties of (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol?
(1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol has a molecular weight of 420.55 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,10S,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol is sourced from PubChem (CID 166831628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).