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

C80H117NO21 — CID 158797411

About (1S,3S,6S,12S,14R,18S,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 158797411) has the molecular formula C80H117NO21 and a molecular weight of 1428.80 g/mol. Its IUPAC name is (1S,3S,6S,12S,14R,18S,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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: 158797411
• Molecular Formula: C80H117NO21
• Molecular Weight: 1428.80 g/mol
• Exact Mass: 1427.81
• IUPAC Name: (1S,3S,6S,12S,14R,18S,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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](O3)C3OC(CCC3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](C)[C@@H](C[C@H](O)CN)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)C3OC(CCC3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](C)[C@@H](C[C@H](O)CO)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C
• InChI: InChI=1S/C40H59NO10.C40H58O11/c2*1-19-11-25-5-7-29-20(2)12-27(44-29)9-10-40-17-34-36(50-40)37-38(49-34)39(51-40)35-30(48-37)8-6-26(46-35)13-23(42)14-28-22(4)31(15-24(43)18-41)47-33(28)16-32(45-25)21(19)3/h19,22,24-39,43H,2-3,5-18,41H2,1,4H3;19,22,24-39,41,43H,2-3,5-18H2,1,4H3/t2*19-,22-,24+,25+,26?,27+,28-,29?,30?,31-,32?,33+,34+,35?,36?,37+,38-,39+,40+/m11/s1
• InChIKey: ITANQRWQJNRGSS-GMMDRJICSA-N
• XLogP: 8.15
• TPSA: 268.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.80
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 158797411) is (1S,3S,6S,12S,14R,18S,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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](O3)C3OC(CCC3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](C)[C@@H](C[C@H](O)CN)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.C=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@H]6[C@@H](O3)C3OC(CCC3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](C)[C@@H](C[C@H](O)CO)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.

What is the InChIKey of (1S,3S,6S,12S,14R,18S,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 ITANQRWQJNRGSS-GMMDRJICSA-N. The full InChI is InChI=1S/C40H59NO10.C40H58O11/c2*1-19-11-25-5-7-29-20(2)12-27(44-29)9-10-40-17-34-36(50-40)37-38(49-34)39(51-40)35-30(48-37)8-6-26(46-35)13-23(42)14-28-22(4)31(15-24(43)18-41)47-33(28)16-32(45-25)21(19)3/h19,22,24-39,43H,2-3,5-18,41H2,1,4H3;19,22,24-39,41,43H,2-3,5-18H2,1,4H3/t2*19-,22-,24+,25+,26?,27+,28-,29?,30?,31-,32?,33+,34+,35?,36?,37+,38-,39+,40+/m11/s1.

What are the key properties of (1S,3S,6S,12S,14R,18S,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 1428.80 g/mol, XLogP of 8.15, 6 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,12S,14R,18S,20R,21R,22R,31R,33S,35R)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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,20R,21R,22R,31R,33S,35R)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 158797411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).