(1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one

C41H63NO11 — CID 174061306

IUPAC(1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one
SMILESC=C1CC2CCC34CCOC5C(OC6CCC(CC(=O)CC7C(CC8OC(CCC1O2)CC(C)C8=C)OC(CC(O)CN)C7OC)OC6C5O3)C(C)O4
InChIInChI=1S/C41H63NO11/c1-21-14-27-6-8-31-22(2)15-29(47-31)10-11-41-12-13-46-39-36(24(4)52-41)51-32-9-7-28(49-38(32)40(39)53-41)16-25(43)17-30-34(19-33(48-27)23(21)3)50-35(37(30)45-5)18-26(44)20-42/h21,24,26-40,44H,2-3,6-20,42H2,1,4-5H3
InChIKeyUSJJCCOYFJQPMF-UHFFFAOYSA-N
MW745.95 g/mol
LogP4.08
Rot. Bonds4

About (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one

(1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one (PubChem CID 174061306) has the molecular formula C41H63NO11 and a molecular weight of 745.95 g/mol. Its IUPAC name is (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one.

Molecular Properties

Compound Name(1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one
PubChem CID174061306
Molecular FormulaC41H63NO11
Molecular Weight745.95 g/mol
Exact Mass745.44
IUPAC Name(1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one
SMILESC=C1CC2CCC34CCOC5C(OC6CCC(CC(=O)CC7C(CC8OC(CCC1O2)CC(C)C8=C)OC(CC(O)CN)C7OC)OC6C5O3)C(C)O4
InChIInChI=1S/C41H63NO11/c1-21-14-27-6-8-31-22(2)15-29(47-31)10-11-41-12-13-46-39-36(24(4)52-41)51-32-9-7-28(49-38(32)40(39)53-41)16-25(43)17-30-34(19-33(48-27)23(21)3)50-35(37(30)45-5)18-26(44)20-42/h21,24,26-40,44H,2-3,6-20,42H2,1,4-5H3
InChIKeyUSJJCCOYFJQPMF-UHFFFAOYSA-N
XLogP4.08
TPSA146.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one?
The IUPAC name of (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one (CID 174061306) is (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one.
What is the SMILES notation for (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one?
The canonical SMILES for (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one is C=C1CC2CCC34CCOC5C(OC6CCC(CC(=O)CC7C(CC8OC(CCC1O2)CC(C)C8=C)OC(CC(O)CN)C7OC)OC6C5O3)C(C)O4.
What is the InChIKey of (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one?
The InChIKey is USJJCCOYFJQPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63NO11/c1-21-14-27-6-8-31-22(2)15-29(47-31)10-11-41-12-13-46-39-36(24(4)52-41)51-32-9-7-28(49-38(32)40(39)53-41)16-25(43)17-30-34(19-33(48-27)23(21)3)50-35(37(30)45-5)18-26(44)20-42/h21,24,26-40,44H,2-3,6-20,42H2,1,4-5H3.
What are the key properties of (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one?
(1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one has a molecular weight of 745.95 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,10S,12R,14R,16S,18R,19R,20S,24R,27S,29S,35R,36S,38S)-18-[(2S)-3-amino-2-hydroxypropyl]-19-methoxy-12,38-dimethyl-6,13-dimethylidene-17,28,31,34,37,39,40,41-octaoxaoctacyclo[22.9.4.21,29.14,7.110,14.016,20.027,36.030,35]hentetracontan-22-one is sourced from PubChem (CID 174061306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).