(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

C39H56O11 — CID 59916234

About (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (PubChem CID 59916234) has the molecular formula C39H56O11 and a molecular weight of 700.87 g/mol. Its IUPAC name is (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

Molecular Properties

• Compound Name: (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
• PubChem CID: 59916234
• Molecular Formula: C39H56O11
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.38
• IUPAC Name: (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
• SMILES: C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CCC(CC(=O)C[C@H]8[C@H](CC9O[C@@H](CCC1O2)C[C@@H](C)C9=C)OC(CCO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4
• InChI: InChI=1S/C39H56O11/c1-19-13-23-5-7-27-20(2)14-25(43-27)9-11-39-18-32-35(49-39)36-37(48-32)38(50-39)34-28(47-36)8-6-24(45-34)15-22(41)16-26-31(17-30(44-23)21(19)3)46-29(10-12-40)33(26)42-4/h19,23-38,40H,2-3,5-18H2,1,4H3/t19-,23+,24?,25+,26+,27?,28+,29?,30?,31+,32+,33-,34+,35+,36+,37-,38+,39+/m1/s1
• InChIKey: JRSKRLQNKHRNHB-AKGLPIDTSA-N
• XLogP: 4.11
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

The IUPAC name of (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (CID 59916234) is (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

What is the SMILES notation for (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

The canonical SMILES for (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CCC(CC(=O)C[C@H]8[C@H](CC9O[C@@H](CCC1O2)C[C@@H](C)C9=C)OC(CCO)[C@@H]8OC)O[C@@H]7[C@@H]6O3)[C@H]5O4.

What is the InChIKey of (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

The InChIKey is JRSKRLQNKHRNHB-AKGLPIDTSA-N. The full InChI is InChI=1S/C39H56O11/c1-19-13-23-5-7-27-20(2)14-25(43-27)9-11-39-18-32-35(49-39)36-37(48-32)38(50-39)34-28(47-36)8-6-24(45-34)15-22(41)16-26-31(17-30(44-23)21(19)3)46-29(10-12-40)33(26)42-4/h19,23-38,40H,2-3,5-18H2,1,4H3/t19-,23+,24?,25+,26+,27?,28+,29?,30?,31+,32+,33-,34+,35+,36+,37-,38+,39+/m1/s1.

What are the key properties of (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?

(1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one has a molecular weight of 700.87 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,12S,14R,18S,21R,22S,29S,31R,32S,33S,35R,36S)-20-(2-hydroxyethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is sourced from PubChem (CID 59916234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).