[17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol

C43H54O6 — CID 101368812

About [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol

[17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol (PubChem CID 101368812) has the molecular formula C43H54O6 and a molecular weight of 666.90 g/mol. Its IUPAC name is [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol.

Molecular Properties

• Compound Name: [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol
• PubChem CID: 101368812
• Molecular Formula: C43H54O6
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.39
• IUPAC Name: [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol
• SMILES: CCCOc1c2cccc1Cc1cc(CO)cc(c1OCCC)Cc1cc(C)cc(c1OCCC)Cc1cc(CO)cc(c1OCCC)C2
• InChI: InChI=1S/C43H54O6/c1-6-13-46-40-32-11-10-12-33(40)24-37-20-31(28-45)22-39(43(37)49-16-9-4)26-35-18-29(5)17-34(41(35)47-14-7-2)25-38-21-30(27-44)19-36(23-32)42(38)48-15-8-3/h10-12,17-22,44-45H,6-9,13-16,23-28H2,1-5H3
• InChIKey: MTPZBOQPXHZHHN-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol?

The IUPAC name of [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol (CID 101368812) is [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol.

What is the SMILES notation for [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol?

The canonical SMILES for [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol is CCCOc1c2cccc1Cc1cc(CO)cc(c1OCCC)Cc1cc(C)cc(c1OCCC)Cc1cc(CO)cc(c1OCCC)C2.

What is the InChIKey of [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol?

The InChIKey is MTPZBOQPXHZHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54O6/c1-6-13-46-40-32-11-10-12-33(40)24-37-20-31(28-45)22-39(43(37)49-16-9-4)26-35-18-29(5)17-34(41(35)47-14-7-2)25-38-21-30(27-44)19-36(23-32)42(38)48-15-8-3/h10-12,17-22,44-45H,6-9,13-16,23-28H2,1-5H3.

What are the key properties of [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol?

[17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol has a molecular weight of 666.90 g/mol, XLogP of 8.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(hydroxymethyl)-11-methyl-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]methanol is sourced from PubChem (CID 101368812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).