26,28-dipropoxypentacyclo[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-25,27-diol

C34H36O4 — CID 2733466

IUPAC26,28-dipropoxypentacyclo[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-25,27-diol
SMILESCCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIInChI=1S/C34H36O4/c1-3-17-37-33-27-13-7-14-28(33)20-24-10-6-12-26(32(24)36)22-30-16-8-15-29(34(30)38-18-4-2)21-25-11-5-9-23(19-27)31(25)35/h5-16,35-36H,3-4,17-22H2,1-2H3
InChIKeyJJYQEKZDWWUIQB-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.35
Rot. Bonds6

About 26,28-dipropoxypentacyclo[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-25,27-diol

26,28-dipropoxypentacyclo[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-25,27-diol (PubChem CID 2733466) has the molecular formula C34H36O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 26,28-dipropoxypentacyclo[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-25,27-diol.

Molecular Properties

Compound Name26,28-dipropoxypentacyclo[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-25,27-diol
PubChem CID2733466
Molecular FormulaC34H36O4
Molecular Weight508.66 g/mol
Exact Mass508.26
IUPAC Name26,28-dipropoxypentacyclo[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-25,27-diol
SMILESCCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIInChI=1S/C34H36O4/c1-3-17-37-33-27-13-7-14-28(33)20-24-10-6-12-26(32(24)36)22-30-16-8-15-29(34(30)38-18-4-2)21-25-11-5-9-23(19-27)31(25)35/h5-16,35-36H,3-4,17-22H2,1-2H3
InChIKeyJJYQEKZDWWUIQB-UHFFFAOYSA-N
XLogP7.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 26,28-dipropoxypentacyclo[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-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,28-dipropoxypentacyclo[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-25,27-diol?
The IUPAC name of 26,28-dipropoxypentacyclo[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-25,27-diol (CID 2733466) is 26,28-dipropoxypentacyclo[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-25,27-diol.
What is the SMILES notation for 26,28-dipropoxypentacyclo[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-25,27-diol?
The canonical SMILES for 26,28-dipropoxypentacyclo[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-25,27-diol is CCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2.
What is the InChIKey of 26,28-dipropoxypentacyclo[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-25,27-diol?
The InChIKey is JJYQEKZDWWUIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O4/c1-3-17-37-33-27-13-7-14-28(33)20-24-10-6-12-26(32(24)36)22-30-16-8-15-29(34(30)38-18-4-2)21-25-11-5-9-23(19-27)31(25)35/h5-16,35-36H,3-4,17-22H2,1-2H3.
What are the key properties of 26,28-dipropoxypentacyclo[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-25,27-diol?
26,28-dipropoxypentacyclo[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-25,27-diol has a molecular weight of 508.66 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-dipropoxypentacyclo[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-25,27-diol is sourced from PubChem (CID 2733466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).