(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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

C45H67NO11 — CID 53318922

IUPAC(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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
SMILESC=CCN(C)C[C@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@H]8[C@@H](O5)[C@H]5O[C@H](CC[C@@H]5O[C@H]8[C@H]7O6)CC(=O)C[C@@H]2[C@H]1OC)CC4=C)C[C@@H](C)C3=C)OC
InChIInChI=1S/C45H67NO11/c1-8-15-46(5)23-31(48-6)20-37-39(49-7)32-19-27(47)18-29-10-12-34-40(52-29)44-43-42(54-34)41-38(55-43)22-45(56-41,57-44)14-13-30-17-25(3)33(50-30)11-9-28-16-24(2)26(4)35(51-28)21-36(32)53-37/h8,24,28-44H,1,3-4,9-23H2,2,5-7H3/t24-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+/m1/s1
InChIKeyOXWBQZLRGNJOGH-LINFNXQUSA-N
MW798.03 g/mol
LogP5.25
Rot. Bonds8

About (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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 53318922) has the molecular formula C45H67NO11 and a molecular weight of 798.03 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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 CID53318922
Molecular FormulaC45H67NO11
Molecular Weight798.03 g/mol
Exact Mass797.47
IUPAC Name(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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
SMILESC=CCN(C)C[C@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@H]8[C@@H](O5)[C@H]5O[C@H](CC[C@@H]5O[C@H]8[C@H]7O6)CC(=O)C[C@@H]2[C@H]1OC)CC4=C)C[C@@H](C)C3=C)OC
InChIInChI=1S/C45H67NO11/c1-8-15-46(5)23-31(48-6)20-37-39(49-7)32-19-27(47)18-29-10-12-34-40(52-29)44-43-42(54-34)41-38(55-43)22-45(56-41,57-44)14-13-30-17-25(3)33(50-30)11-9-28-16-24(2)26(4)35(51-28)21-36(32)53-37/h8,24,28-44H,1,3-4,9-23H2,2,5-7H3/t24-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+/m1/s1
InChIKeyOXWBQZLRGNJOGH-LINFNXQUSA-N
XLogP5.25
TPSA112.61 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.03
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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 53318922) is (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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=CCN(C)C[C@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@H]8[C@@H](O5)[C@H]5O[C@H](CC[C@@H]5O[C@H]8[C@H]7O6)CC(=O)C[C@@H]2[C@H]1OC)CC4=C)C[C@@H](C)C3=C)OC.
What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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 OXWBQZLRGNJOGH-LINFNXQUSA-N. The full InChI is InChI=1S/C45H67NO11/c1-8-15-46(5)23-31(48-6)20-37-39(49-7)32-19-27(47)18-29-10-12-34-40(52-29)44-43-42(54-34)41-38(55-43)22-45(56-41,57-44)14-13-30-17-25(3)33(50-30)11-9-28-16-24(2)26(4)35(51-28)21-36(32)53-37/h8,24,28-44H,1,3-4,9-23H2,2,5-7H3/t24-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+/m1/s1.
What are the key properties of (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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 798.03 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-enyl)amino]propyl]-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 53318922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).