(1S,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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

C41H61NO10 — CID 159153818

About (1S,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 159153818) has the molecular formula C41H61NO10 and a molecular weight of 727.94 g/mol. Its IUPAC name is (1S,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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: 159153818
• Molecular Formula: C41H61NO10
• Molecular Weight: 727.94 g/mol
• Exact Mass: 727.43
• IUPAC Name: (1S,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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@@]5(C)O[C@H]6[C@@H](O3)C3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CN)[C@@H]3C
• InChI: InChI=1S/C41H61NO10/c1-20-12-26-6-8-30-21(2)13-28(45-30)10-11-41-19-40(5)39(52-41)38-37(50-40)36(51-41)35-31(49-38)9-7-27(47-35)14-24(43)15-29-23(4)32(16-25(44)18-42)48-34(29)17-33(46-26)22(20)3/h20,23,25-39,44H,2-3,6-19,42H2,1,4-5H3/t20-,23-,25+,26+,27?,28+,29-,30?,31+,32?,33?,34+,35?,36+,37+,38-,39?,40-,41-/m1/s1
• InChIKey: KJQFTHCIYJGWFW-YEBRMSBBSA-N
• XLogP: 4.45
• TPSA: 137.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.94
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
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,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 159153818) is (1S,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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@@]5(C)O[C@H]6[C@@H](O3)C3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CN)[C@@H]3C.

What is the InChIKey of (1S,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 KJQFTHCIYJGWFW-YEBRMSBBSA-N. The full InChI is InChI=1S/C41H61NO10/c1-20-12-26-6-8-30-21(2)13-28(45-30)10-11-41-19-40(5)39(52-41)38-37(50-40)36(51-41)35-31(49-38)9-7-27(47-35)14-24(43)15-29-23(4)32(16-25(44)18-42)48-34(29)17-33(46-26)22(20)3/h20,23,25-39,44H,2-3,6-19,42H2,1,4-5H3/t20-,23-,25+,26+,27?,28+,29-,30?,31+,32?,33?,34+,35?,36+,37+,38-,39?,40-,41-/m1/s1.

What are the key properties of (1S,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 727.94 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6S,12S,14R,18S,21R,22R,29S,31R,33R,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 159153818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).