(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one

C42H58O12 — CID 73348163

IUPAC(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one
SMILESC=C1C[C@@H]2CC[C@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C)[C@H]9O[C@H]%10CCO[C@H]%10C[C@H]9O[C@H]8C[C@H]8O[C@H](CC[C@@H]1O2)C[C@H](C)C8=C)O[C@H]7[C@@H]6O3)[C@H]5O4
InChIInChI=1S/C42H58O12/c1-19-13-23-5-7-26-20(2)14-25(45-26)9-11-42-18-33-38(53-42)39-40(51-33)41(54-42)37-28(50-39)8-6-24(47-37)15-34(43)52-36-22(4)35-32(17-30-27(49-35)10-12-44-30)48-31(36)16-29(46-23)21(19)3/h19,22-33,35-41H,2-3,5-18H2,1,4H3/t19-,22+,23+,24+,25-,26-,27-,28-,29+,30-,31-,32+,33-,35+,36-,37+,38-,39-,40+,41-,42+/m0/s1
InChIKeyACUQGKKBNGMZTJ-DXMHDGGXSA-N
MW754.91 g/mol
LogP4.63
Rot. Bonds

About (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one

(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one (PubChem CID 73348163) has the molecular formula C42H58O12 and a molecular weight of 754.91 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one.

Molecular Properties

Compound Name(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one
PubChem CID73348163
Molecular FormulaC42H58O12
Molecular Weight754.91 g/mol
Exact Mass754.39
IUPAC Name(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one
SMILESC=C1C[C@@H]2CC[C@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C)[C@H]9O[C@H]%10CCO[C@H]%10C[C@H]9O[C@H]8C[C@H]8O[C@H](CC[C@@H]1O2)C[C@H](C)C8=C)O[C@H]7[C@@H]6O3)[C@H]5O4
InChIInChI=1S/C42H58O12/c1-19-13-23-5-7-26-20(2)14-25(45-26)9-11-42-18-33-38(53-42)39-40(51-33)41(54-42)37-28(50-39)8-6-24(47-37)15-34(43)52-36-22(4)35-32(17-30-27(49-35)10-12-44-30)48-31(36)16-29(46-23)21(19)3/h19,22-33,35-41H,2-3,5-18H2,1,4H3/t19-,22+,23+,24+,25-,26-,27-,28-,29+,30-,31-,32+,33-,35+,36-,37+,38-,39-,40+,41-,42+/m0/s1
InChIKeyACUQGKKBNGMZTJ-DXMHDGGXSA-N
XLogP4.63
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 54.63
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,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-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,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one?
The IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one (CID 73348163) is (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one.
What is the SMILES notation for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one?
The canonical SMILES for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one is C=C1C[C@@H]2CC[C@]34C[C@@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@H]8[C@H](C)[C@H]9O[C@H]%10CCO[C@H]%10C[C@H]9O[C@H]8C[C@H]8O[C@H](CC[C@@H]1O2)C[C@H](C)C8=C)O[C@H]7[C@@H]6O3)[C@H]5O4.
What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one?
The InChIKey is ACUQGKKBNGMZTJ-DXMHDGGXSA-N. The full InChI is InChI=1S/C42H58O12/c1-19-13-23-5-7-26-20(2)14-25(45-26)9-11-42-18-33-38(53-42)39-40(51-33)41(54-42)37-28(50-39)8-6-24(47-37)15-34(43)52-36-22(4)35-32(17-30-27(49-35)10-12-44-30)48-31(36)16-29(46-23)21(19)3/h19,22-33,35-41H,2-3,5-18H2,1,4H3/t19-,22+,23+,24+,25-,26-,27-,28-,29+,30-,31-,32+,33-,35+,36-,37+,38-,39-,40+,41-,42+/m0/s1.
What are the key properties of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one?
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one has a molecular weight of 754.91 g/mol, XLogP of 4.63, 0 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,20S,22R,26R,28S,29S,30R,34R,37S,39R,40S,41S,43R,44S)-14,29-dimethyl-8,15-dimethylidene-2,19,23,27,31,38,42,45,47,48,49-undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontan-32-one is sourced from PubChem (CID 73348163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).