[12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol

C45H40O15 — CID 102021588

About [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol

[12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol (PubChem CID 102021588) has the molecular formula C45H40O15 and a molecular weight of 820.80 g/mol. Its IUPAC name is [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol.

Molecular Properties

• Compound Name: [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol
• PubChem CID: 102021588
• Molecular Formula: C45H40O15
• Molecular Weight: 820.80 g/mol
• Exact Mass: 820.24
• IUPAC Name: [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol
• SMILES: OCc1c2c3cc4c1OCOc1c(cc5c(c1CO)OCOc1c(cc6c(c1CO)OCOc1c(cc7c(c1CO)OCOc1c(cc(c(c1CO)OCO2)C3)C7)C6)C5)C4
• InChI: InChI=1S/C45H40O15/c46-11-31-36-21-1-22-7-24-3-26-9-28-5-30-10-29-4-27-8-25-2-23(6-21)38(53-16-51-36)32(12-47)40(25)55-18-57-42(27)34(14-49)44(29)59-20-60-45(30)35(15-50)43(28)58-19-56-41(26)33(13-48)39(24)54-17-52-37(22)31/h1-5,46-50H,6-20H2
• InChIKey: QPSWVUPMNSDJOH-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 193.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.80
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol?

The IUPAC name of [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol (CID 102021588) is [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol.

What is the SMILES notation for [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol?

The canonical SMILES for [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol is OCc1c2c3cc4c1OCOc1c(cc5c(c1CO)OCOc1c(cc6c(c1CO)OCOc1c(cc7c(c1CO)OCOc1c(cc(c(c1CO)OCO2)C3)C7)C6)C5)C4.

What is the InChIKey of [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol?

The InChIKey is QPSWVUPMNSDJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40O15/c46-11-31-36-21-1-22-7-24-3-26-9-28-5-30-10-29-4-27-8-25-2-23(6-21)38(53-16-51-36)32(12-47)40(25)55-18-57-42(27)34(14-49)44(29)59-20-60-45(30)35(15-50)43(28)58-19-56-41(26)33(13-48)39(24)54-17-52-37(22)31/h1-5,46-50H,6-20H2.

What are the key properties of [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol?

[12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol has a molecular weight of 820.80 g/mol, XLogP of 4.06, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [12,18,24,49-tetrakis(hydroxymethyl)-2,4,8,10,14,16,20,22,26,28-decaoxaundecacyclo[27.19.1.130,48.05,46.07,44.011,42.013,40.017,38.019,36.023,34.025,32]pentaconta-1(49),5,7(44),11,13(40),17,19(36),23(34),24,29,32,37,41,45,48(50)-pentadecaen-6-yl]methanol is sourced from PubChem (CID 102021588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).