(2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene

C25H32O3 — CID 67616949

IUPAC(2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene
SMILESCC[C@]12C=CC3(CC1)[C@@H]1CCc4cc(OC)c5c(c4[C@H]1CC[C@@]32C)OCCO5
InChIInChI=1S/C25H32O3/c1-4-24-9-11-25(12-10-24)18-6-5-16-15-19(26-3)21-22(28-14-13-27-21)20(16)17(18)7-8-23(24,25)2/h9,11,15,17-18H,4-8,10,12-14H2,1-3H3/t17-,18+,23+,24-,25?/m0/s1
InChIKeyWGTTVFTVBMLKGV-HLVJVMOASA-N
MW380.53 g/mol
LogP5.66
Rot. Bonds2

About (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene

(2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene (PubChem CID 67616949) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene.

Molecular Properties

Compound Name(2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene
PubChem CID67616949
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene
SMILESCC[C@]12C=CC3(CC1)[C@@H]1CCc4cc(OC)c5c(c4[C@H]1CC[C@@]32C)OCCO5
InChIInChI=1S/C25H32O3/c1-4-24-9-11-25(12-10-24)18-6-5-16-15-19(26-3)21-22(28-14-13-27-21)20(16)17(18)7-8-23(24,25)2/h9,11,15,17-18H,4-8,10,12-14H2,1-3H3/t17-,18+,23+,24-,25?/m0/s1
InChIKeyWGTTVFTVBMLKGV-HLVJVMOASA-N
XLogP5.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene?
The IUPAC name of (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene (CID 67616949) is (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene.
What is the SMILES notation for (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene?
The canonical SMILES for (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene is CC[C@]12C=CC3(CC1)[C@@H]1CCc4cc(OC)c5c(c4[C@H]1CC[C@@]32C)OCCO5.
What is the InChIKey of (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene?
The InChIKey is WGTTVFTVBMLKGV-HLVJVMOASA-N. The full InChI is InChI=1S/C25H32O3/c1-4-24-9-11-25(12-10-24)18-6-5-16-15-19(26-3)21-22(28-14-13-27-21)20(16)17(18)7-8-23(24,25)2/h9,11,15,17-18H,4-8,10,12-14H2,1-3H3/t17-,18+,23+,24-,25?/m0/s1.
What are the key properties of (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene?
(2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene has a molecular weight of 380.53 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15S,18R,19R)-19-ethyl-7-methoxy-18-methyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5,7,13,20-tetraene is sourced from PubChem (CID 67616949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).