(11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene

C24H36O5 — CID 126704425

IUPAC(11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene
SMILESCOC1=C2CC(C=C1)CC[C@@H](OC)CCCCC1=C(OC)C(OC)=C(OC)C2C1
InChIInChI=1S/C24H36O5/c1-25-18-9-7-6-8-17-15-20(23(28-4)24(29-5)22(17)27-3)19-14-16(10-12-18)11-13-21(19)26-2/h11,13,16,18,20H,6-10,12,14-15H2,1-5H3/t16?,18-,20?/m0/s1
InChIKeyGNXMENNHJLTNBD-IPCDKGFNSA-N
MW404.55 g/mol
LogP5.26
Rot. Bonds5

About (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene

(11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene (PubChem CID 126704425) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene.

Molecular Properties

Compound Name(11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene
PubChem CID126704425
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene
SMILESCOC1=C2CC(C=C1)CC[C@@H](OC)CCCCC1=C(OC)C(OC)=C(OC)C2C1
InChIInChI=1S/C24H36O5/c1-25-18-9-7-6-8-17-15-20(23(28-4)24(29-5)22(17)27-3)19-14-16(10-12-18)11-13-21(19)26-2/h11,13,16,18,20H,6-10,12,14-15H2,1-5H3/t16?,18-,20?/m0/s1
InChIKeyGNXMENNHJLTNBD-IPCDKGFNSA-N
XLogP5.26
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene?
The IUPAC name of (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene (CID 126704425) is (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene.
What is the SMILES notation for (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene?
The canonical SMILES for (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene is COC1=C2CC(C=C1)CC[C@@H](OC)CCCCC1=C(OC)C(OC)=C(OC)C2C1.
What is the InChIKey of (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene?
The InChIKey is GNXMENNHJLTNBD-IPCDKGFNSA-N. The full InChI is InChI=1S/C24H36O5/c1-25-18-9-7-6-8-17-15-20(23(28-4)24(29-5)22(17)27-3)19-14-16(10-12-18)11-13-21(19)26-2/h11,13,16,18,20H,6-10,12,14-15H2,1-5H3/t16?,18-,20?/m0/s1.
What are the key properties of (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene?
(11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene has a molecular weight of 404.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-3,4,5,11,17-pentamethoxytricyclo[12.3.1.12,6]nonadeca-1(17),3,5,15-tetraene is sourced from PubChem (CID 126704425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).