5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole

C28H29NO — CID 159193903

IUPAC5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole
SMILESC=C1CCC2=CC3=CC[C@]4(C)C(c5ccc6c(c5)C=NC6)=CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C28H29NO/c1-18-3-6-22-14-23-9-10-26(2)24(19-4-5-20-16-29-17-21(20)13-19)7-8-25(26)28(23)12-11-27(22,15-18)30-28/h4-5,7,9,13-14,17,25H,1,3,6,8,10-12,15-16H2,2H3/t25-,26-,27-,28-/m1/s1
InChIKeyVUNBNKWCPYSQNN-BIYDSLDMSA-N
MW395.55 g/mol
LogP6.33
Rot. Bonds1

About 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole

5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole (PubChem CID 159193903) has the molecular formula C28H29NO and a molecular weight of 395.55 g/mol. Its IUPAC name is 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole.

Molecular Properties

Compound Name5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole
PubChem CID159193903
Molecular FormulaC28H29NO
Molecular Weight395.55 g/mol
Exact Mass395.22
IUPAC Name5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole
SMILESC=C1CCC2=CC3=CC[C@]4(C)C(c5ccc6c(c5)C=NC6)=CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C28H29NO/c1-18-3-6-22-14-23-9-10-26(2)24(19-4-5-20-16-29-17-21(20)13-19)7-8-25(26)28(23)12-11-27(22,15-18)30-28/h4-5,7,9,13-14,17,25H,1,3,6,8,10-12,15-16H2,2H3/t25-,26-,27-,28-/m1/s1
InChIKeyVUNBNKWCPYSQNN-BIYDSLDMSA-N
XLogP6.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole?
The IUPAC name of 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole (CID 159193903) is 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole.
What is the SMILES notation for 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole?
The canonical SMILES for 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole is C=C1CCC2=CC3=CC[C@]4(C)C(c5ccc6c(c5)C=NC6)=CC[C@H]4[C@@]34CC[C@]2(C1)O4.
What is the InChIKey of 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole?
The InChIKey is VUNBNKWCPYSQNN-BIYDSLDMSA-N. The full InChI is InChI=1S/C28H29NO/c1-18-3-6-22-14-23-9-10-26(2)24(19-4-5-20-16-29-17-21(20)13-19)7-8-25(26)28(23)12-11-27(22,15-18)30-28/h4-5,7,9,13-14,17,25H,1,3,6,8,10-12,15-16H2,2H3/t25-,26-,27-,28-/m1/s1.
What are the key properties of 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole?
5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole has a molecular weight of 395.55 g/mol, XLogP of 6.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,6S,16R)-6-methyl-14-methylidene-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-5-yl]-1H-isoindole is sourced from PubChem (CID 159193903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).