bis((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);bis((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)

C160H234N2O42 — CID 161332626

About bis((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);bis((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)

bis((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);bis((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 161332626) has the molecular formula C160H234N2O42 and a molecular weight of 2857.60 g/mol. Its IUPAC name is bis((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);bis((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: bis((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);bis((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: 161332626
• Molecular Formula: C160H234N2O42
• Molecular Weight: 2857.60 g/mol
• Exact Mass: 2855.62
• IUPAC Name: bis((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);bis((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)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.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/2C40H59NO10.2C40H58O11/c4*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/h2*19,22,24-39,43H,2-3,5-18,41H2,1,4H3;2*19,22,24-39,41,43H,2-3,5-18H2,1,4H3/t4*19-,22-,24+,25+,26?,27+,28-,29?,30?,31-,32?,33+,34+,35?,36?,37+,38-,39+,40+/m1111/s1
• InChIKey: VLPVOBDBFUZGQI-MCMPZBMISA-N
• XLogP: 16.30
• TPSA: 537.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 12
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2857.60
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of bis((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);bis((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 bis((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);bis((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 161332626) is bis((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);bis((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 bis((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);bis((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 bis((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);bis((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)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.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 bis((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);bis((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 VLPVOBDBFUZGQI-MCMPZBMISA-N. The full InChI is InChI=1S/2C40H59NO10.2C40H58O11/c4*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/h2*19,22,24-39,43H,2-3,5-18,41H2,1,4H3;2*19,22,24-39,41,43H,2-3,5-18H2,1,4H3/t4*19-,22-,24+,25+,26?,27+,28-,29?,30?,31-,32?,33+,34+,35?,36?,37+,38-,39+,40+/m1111/s1.

What are the key properties of bis((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);bis((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)?

bis((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);bis((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 2857.60 g/mol, XLogP of 16.30, 12 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for bis((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);bis((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 161332626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).