25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C36H40O4 — CID 13071137

IUPAC25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCOc1c2cccc1Cc1cccc(c1OCC)Cc1cccc(c1OCC)Cc1cccc(c1OCC)C2
InChIInChI=1S/C36H40O4/c1-5-37-33-25-13-9-14-26(33)22-28-16-11-18-30(35(28)39-7-3)24-32-20-12-19-31(36(32)40-8-4)23-29-17-10-15-27(21-25)34(29)38-6-2/h9-20H,5-8,21-24H2,1-4H3
InChIKeyQXBVNELCTPEBSK-UHFFFAOYSA-N
MW536.71 g/mol
LogP7.96
Rot. Bonds8

About 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 13071137) has the molecular formula C36H40O4 and a molecular weight of 536.71 g/mol. Its IUPAC name is 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID13071137
Molecular FormulaC36H40O4
Molecular Weight536.71 g/mol
Exact Mass536.29
IUPAC Name25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCOc1c2cccc1Cc1cccc(c1OCC)Cc1cccc(c1OCC)Cc1cccc(c1OCC)C2
InChIInChI=1S/C36H40O4/c1-5-37-33-25-13-9-14-26(33)22-28-16-11-18-30(35(28)39-7-3)24-32-20-12-19-31(36(32)40-8-4)23-29-17-10-15-27(21-25)34(29)38-6-2/h9-20H,5-8,21-24H2,1-4H3
InChIKeyQXBVNELCTPEBSK-UHFFFAOYSA-N
XLogP7.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Related Compounds

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CID 3046200

Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 13071137) is 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CCOc1c2cccc1Cc1cccc(c1OCC)Cc1cccc(c1OCC)Cc1cccc(c1OCC)C2.
What is the InChIKey of 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is QXBVNELCTPEBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O4/c1-5-37-33-25-13-9-14-26(33)22-28-16-11-18-30(35(28)39-7-3)24-32-20-12-19-31(36(32)40-8-4)23-29-17-10-15-27(21-25)34(29)38-6-2/h9-20H,5-8,21-24H2,1-4H3.
What are the key properties of 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 536.71 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetraethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 13071137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).