(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-morpholin-4-ylpropyl]-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

C45H67NO12 — CID 51346928

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-morpholin-4-ylpropyl]-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=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](CN4CCOCC4)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C45H67NO12/c1-24-16-28-6-8-33-25(2)17-30(51-33)10-11-45-22-38-41(57-45)42-43(56-38)44(58-45)40-34(55-42)9-7-29(53-40)18-27(47)19-32-36(21-35(52-28)26(24)3)54-37(39(32)49-5)20-31(48-4)23-46-12-14-50-15-13-46/h24,28-44H,2-3,6-23H2,1,4-5H3/t24-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+/m1/s1
InChIKeyDKFBAHSSDFZFRS-LINFNXQUSA-N
MW814.03 g/mol
LogP4.47
Rot. Bonds6

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-morpholin-4-ylpropyl]-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-morpholin-4-ylpropyl]-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 51346928) has the molecular formula C45H67NO12 and a molecular weight of 814.03 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-morpholin-4-ylpropyl]-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-morpholin-4-ylpropyl]-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 CID51346928
Molecular FormulaC45H67NO12
Molecular Weight814.03 g/mol
Exact Mass813.47
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-morpholin-4-ylpropyl]-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=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](CN4CCOCC4)OC)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C45H67NO12/c1-24-16-28-6-8-33-25(2)17-30(51-33)10-11-45-22-38-41(57-45)42-43(56-38)44(58-45)40-34(55-42)9-7-29(53-40)18-27(47)19-32-36(21-35(52-28)26(24)3)54-37(39(32)49-5)20-31(48-4)23-46-12-14-50-15-13-46/h24,28-44H,2-3,6-23H2,1,4-5H3/t24-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+/m1/s1
InChIKeyDKFBAHSSDFZFRS-LINFNXQUSA-N
XLogP4.47
TPSA121.84 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.03
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-morpholin-4-ylpropyl]-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-morpholin-4-ylpropyl]-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-morpholin-4-ylpropyl]-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 51346928) 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-morpholin-4-ylpropyl]-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-morpholin-4-ylpropyl]-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-morpholin-4-ylpropyl]-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=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](CN4CCOCC4)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 (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-morpholin-4-ylpropyl]-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 DKFBAHSSDFZFRS-LINFNXQUSA-N. The full InChI is InChI=1S/C45H67NO12/c1-24-16-28-6-8-33-25(2)17-30(51-33)10-11-45-22-38-41(57-45)42-43(56-38)44(58-45)40-34(55-42)9-7-29(53-40)18-27(47)19-32-36(21-35(52-28)26(24)3)54-37(39(32)49-5)20-31(48-4)23-46-12-14-50-15-13-46/h24,28-44H,2-3,6-23H2,1,4-5H3/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-morpholin-4-ylpropyl]-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-morpholin-4-ylpropyl]-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 814.03 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 13 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-morpholin-4-ylpropyl]-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 51346928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).