(1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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

C41H61NO10 — CID 122545258

IUPAC(1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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=C1C[C@@H]2CC[C@@]34C[C@@]5(C)O[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](C)[C@@H](C[C@H](O)CN)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C
InChIInChI=1S/C41H61NO10/c1-20-12-26-6-8-30-21(2)13-28(45-30)10-11-41-19-40(5)39(52-41)38-37(50-40)36(51-41)35-31(49-38)9-7-27(47-35)14-24(43)15-29-23(4)32(16-25(44)18-42)48-34(29)17-33(46-26)22(20)3/h20,23,25-39,44H,2-3,6-19,42H2,1,4-5H3/t20-,23-,25+,26+,27-,28+,29-,30?,31+,32-,33?,34+,35+,36+,37+,38-,39-,40-,41-/m1/s1
InChIKeyKJQFTHCIYJGWFW-OOWSQLFQSA-N
MW727.94 g/mol
LogP4.45
Rot. Bonds3

About (1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 122545258) has the molecular formula C41H61NO10 and a molecular weight of 727.94 g/mol. Its IUPAC name is (1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 CID122545258
Molecular FormulaC41H61NO10
Molecular Weight727.94 g/mol
Exact Mass727.43
IUPAC Name(1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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=C1C[C@@H]2CC[C@@]34C[C@@]5(C)O[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](C)[C@@H](C[C@H](O)CN)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C
InChIInChI=1S/C41H61NO10/c1-20-12-26-6-8-30-21(2)13-28(45-30)10-11-41-19-40(5)39(52-41)38-37(50-40)36(51-41)35-31(49-38)9-7-27(47-35)14-24(43)15-29-23(4)32(16-25(44)18-42)48-34(29)17-33(46-26)22(20)3/h20,23,25-39,44H,2-3,6-19,42H2,1,4-5H3/t20-,23-,25+,26+,27-,28+,29-,30?,31+,32-,33?,34+,35+,36+,37+,38-,39-,40-,41-/m1/s1
InChIKeyKJQFTHCIYJGWFW-OOWSQLFQSA-N
XLogP4.45
TPSA137.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 122545258) is (1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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@@]5(C)O[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](C)[C@@H](C[C@H](O)CN)O[C@H]3CC3O[C@@H](CCC1O2)C[C@@H](C)C3=C.
What is the InChIKey of (1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 KJQFTHCIYJGWFW-OOWSQLFQSA-N. The full InChI is InChI=1S/C41H61NO10/c1-20-12-26-6-8-30-21(2)13-28(45-30)10-11-41-19-40(5)39(52-41)38-37(50-40)36(51-41)35-31(49-38)9-7-27(47-35)14-24(43)15-29-23(4)32(16-25(44)18-42)48-34(29)17-33(46-26)22(20)3/h20,23,25-39,44H,2-3,6-19,42H2,1,4-5H3/t20-,23-,25+,26+,27-,28+,29-,30?,31+,32-,33?,34+,35+,36+,37+,38-,39-,40-,41-/m1/s1.
What are the key properties of (1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 727.94 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,12S,14R,18S,20R,21R,22R,26R,29S,31R,32R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21,33-trimethyl-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 122545258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).