3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol

C40H48O8 — CID 10628105

About 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol

3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol (PubChem CID 10628105) has the molecular formula C40H48O8 and a molecular weight of 656.82 g/mol. Its IUPAC name is 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol
• PubChem CID: 10628105
• Molecular Formula: C40H48O8
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.33
• IUPAC Name: 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol
• SMILES: CCCOc1c2cccc1Cc1cccc(c1OCC(O)CO)Cc1cccc(c1OCCC)Cc1cccc(c1OCC(O)CO)C2
• InChI: InChI=1S/C40H48O8/c1-3-17-45-37-27-9-5-10-28(37)20-32-14-8-16-34(40(32)48-26-36(44)24-42)22-30-12-6-11-29(38(30)46-18-4-2)21-33-15-7-13-31(19-27)39(33)47-25-35(43)23-41/h5-16,35-36,41-44H,3-4,17-26H2,1-2H3
• InChIKey: YRZGWUHFCMNJDW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol?

The IUPAC name of 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol (CID 10628105) is 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol.

What is the SMILES notation for 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol?

The canonical SMILES for 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol is CCCOc1c2cccc1Cc1cccc(c1OCC(O)CO)Cc1cccc(c1OCCC)Cc1cccc(c1OCC(O)CO)C2.

What is the InChIKey of 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol?

The InChIKey is YRZGWUHFCMNJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48O8/c1-3-17-45-37-27-9-5-10-28(37)20-32-14-8-16-34(40(32)48-26-36(44)24-42)22-30-12-6-11-29(38(30)46-18-4-2)21-33-15-7-13-31(19-27)39(33)47-25-35(43)23-41/h5-16,35-36,41-44H,3-4,17-26H2,1-2H3.

What are the key properties of 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol?

3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol has a molecular weight of 656.82 g/mol, XLogP of 5.40, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[27-(2,3-dihydroxypropoxy)-26,28-dipropoxy-25-pentacyclo[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-dodecaenyl]oxy]propane-1,2-diol is sourced from PubChem (CID 10628105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).