(1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane

C87H130Cl2N2O23 — CID 158461956

About (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane

(1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane (PubChem CID 158461956) has the molecular formula C87H130Cl2N2O23 and a molecular weight of 1642.89 g/mol. Its IUPAC name is (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane.

Molecular Properties

• Compound Name: (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane
• PubChem CID: 158461956
• Molecular Formula: C87H130Cl2N2O23
• Molecular Weight: 1642.89 g/mol
• Exact Mass: 1640.84
• IUPAC Name: (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane
• SMILES: C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)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.C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C(C)[C@H]3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CNC(=O)OC(C)(C)C)[C@@H]3OC.ClCCl
• InChI: InChI=1S/C46H69NO13.C40H59NO10.CH2Cl2/c1-22-15-27-9-11-31-23(2)16-29(52-31)13-14-46-20-36-40(58-46)41-42(57-36)43(59-46)39-32(56-41)12-10-28(54-39)18-30(49)25(4)37-34(19-33(53-27)24(22)3)55-35(38(37)51-8)17-26(48)21-47-44(50)60-45(5,6)7;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;2-1-3/h22,25-29,31-43,48H,2-3,9-21H2,1,4-8H3,(H,47,50);19,22,24-39,43H,2-3,5-18,41H2,1,4H3;1H2/t22-,25?,26+,27+,28-,29+,31?,32+,33?,34+,35?,36-,37+,38+,39+,40+,41+,42-,43+,46+;19-,22-,24+,25+,26-,27+,28-,29?,30+,31?,32?,33+,34?,35+,36+,37+,38-,39+,40+;/m11./s1
• InChIKey: HFHCHSDYNLKWEB-KDAJPFSNSA-N
• XLogP: 10.73
• TPSA: 295.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.89
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane?

The IUPAC name of (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane (CID 158461956) is (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane.

What is the SMILES notation for (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane?

The canonical SMILES for (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane is C=C1C[C@@H]2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)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.C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C(C)[C@H]3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CNC(=O)OC(C)(C)C)[C@@H]3OC.ClCCl.

What is the InChIKey of (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane?

The InChIKey is HFHCHSDYNLKWEB-KDAJPFSNSA-N. The full InChI is InChI=1S/C46H69NO13.C40H59NO10.CH2Cl2/c1-22-15-27-9-11-31-23(2)16-29(52-31)13-14-46-20-36-40(58-46)41-42(57-36)43(59-46)39-32(56-41)12-10-28(54-39)18-30(49)25(4)37-34(19-33(53-27)24(22)3)55-35(38(37)51-8)17-26(48)21-47-44(50)60-45(5,6)7;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;2-1-3/h22,25-29,31-43,48H,2-3,9-21H2,1,4-8H3,(H,47,50);19,22,24-39,43H,2-3,5-18,41H2,1,4H3;1H2/t22-,25?,26+,27+,28-,29+,31?,32+,33?,34+,35?,36-,37+,38+,39+,40+,41+,42-,43+,46+;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,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane?

(1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane has a molecular weight of 1642.89 g/mol, XLogP of 10.73, 8 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,12S,14R,18S,21R,22R,26R,29S,31R,32S,35R,36S)-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;tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,12S,14R,18S,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14,23-dimethyl-8,15-dimethylidene-24-oxo-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-20-yl]propyl]carbamate;dichloromethane is sourced from PubChem (CID 158461956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).