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

C47H71NO13 — CID 53318924

IUPACbutyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate
SMILESC=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@@H]3[C@@H](OC)[C@@H](C[C@@H](CNCC(=O)OCCCC)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C47H71NO13/c1-7-8-15-53-40(50)24-48-23-32(51-5)20-38-41(52-6)33-19-28(49)18-30-10-12-35-42(56-30)46-45-44(58-35)43-39(59-45)22-47(60-43,61-46)14-13-31-17-26(3)34(54-31)11-9-29-16-25(2)27(4)36(55-29)21-37(33)57-38/h25,29-39,41-46,48H,3-4,7-24H2,1-2,5-6H3/t25-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,41-,42+,43+,44+,45-,46+,47+/m1/s1
InChIKeyRSXRCUPULDCOID-MGSMGJRWSA-N
MW858.08 g/mol
LogP5.07
Rot. Bonds11

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

butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate (PubChem CID 53318924) has the molecular formula C47H71NO13 and a molecular weight of 858.08 g/mol. Its IUPAC name is butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate
PubChem CID53318924
Molecular FormulaC47H71NO13
Molecular Weight858.08 g/mol
Exact Mass857.49
IUPAC Namebutyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate
SMILESC=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@@H]3[C@@H](OC)[C@@H](C[C@@H](CNCC(=O)OCCCC)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C47H71NO13/c1-7-8-15-53-40(50)24-48-23-32(51-5)20-38-41(52-6)33-19-28(49)18-30-10-12-35-42(56-30)46-45-44(58-35)43-39(59-45)22-47(60-43,61-46)14-13-31-17-26(3)34(54-31)11-9-29-16-25(2)27(4)36(55-29)21-37(33)57-38/h25,29-39,41-46,48H,3-4,7-24H2,1-2,5-6H3/t25-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,41-,42+,43+,44+,45-,46+,47+/m1/s1
InChIKeyRSXRCUPULDCOID-MGSMGJRWSA-N
XLogP5.07
TPSA147.70 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.08
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate?
The IUPAC name of butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate (CID 53318924) is butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate.
What is the SMILES notation for butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate?
The canonical SMILES for butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate is 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@@H]3[C@@H](OC)[C@@H](C[C@@H](CNCC(=O)OCCCC)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.
What is the InChIKey of butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate?
The InChIKey is RSXRCUPULDCOID-MGSMGJRWSA-N. The full InChI is InChI=1S/C47H71NO13/c1-7-8-15-53-40(50)24-48-23-32(51-5)20-38-41(52-6)33-19-28(49)18-30-10-12-35-42(56-30)46-45-44(58-35)43-39(59-45)22-47(60-43,61-46)14-13-31-17-26(3)34(54-31)11-9-29-16-25(2)27(4)36(55-29)21-37(33)57-38/h25,29-39,41-46,48H,3-4,7-24H2,1-2,5-6H3/t25-,29+,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,41-,42+,43+,44+,45-,46+,47+/m1/s1.
What are the key properties of butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate?
butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate has a molecular weight of 858.08 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-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]amino]acetate is sourced from PubChem (CID 53318924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).