(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol

C41H50O5 — CID 101010259

About (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol

(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol (PubChem CID 101010259) has the molecular formula C41H50O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol.

Molecular Properties

• Compound Name: (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol
• PubChem CID: 101010259
• Molecular Formula: C41H50O5
• Molecular Weight: 622.85 g/mol
• Exact Mass: 622.37
• IUPAC Name: (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol
• SMILES: CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(CO)cc(c1OCCC)Cc1cccc(c1OCCC)C2
• InChI: InChI=1S/C41H50O5/c1-5-18-43-38-30-12-9-13-31(38)25-33-15-11-17-35(40(33)45-20-7-3)27-37-23-29(28-42)22-36(41(37)46-21-8-4)26-34-16-10-14-32(24-30)39(34)44-19-6-2/h9-17,22-23,42H,5-8,18-21,24-28H2,1-4H3
• InChIKey: BIUABTURYBCJRS-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.85
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol?

The IUPAC name of (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol (CID 101010259) is (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol.

What is the SMILES notation for (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol?

The canonical SMILES for (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol is CCCOc1c2cccc1Cc1cccc(c1OCCC)Cc1cc(CO)cc(c1OCCC)Cc1cccc(c1OCCC)C2.

What is the InChIKey of (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol?

The InChIKey is BIUABTURYBCJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50O5/c1-5-18-43-38-30-12-9-13-31(38)25-33-15-11-17-35(40(33)45-20-7-3)27-37-23-29(28-42)22-36(41(37)46-21-8-4)26-34-16-10-14-32(24-30)39(34)44-19-6-2/h9-17,22-23,42H,5-8,18-21,24-28H2,1-4H3.

What are the key properties of (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol?

(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol has a molecular weight of 622.85 g/mol, XLogP of 9.01, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol is sourced from PubChem (CID 101010259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).