(1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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

C42H62O9 — CID 158337577

About (1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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 158337577) has the molecular formula C42H62O9 and a molecular weight of 710.95 g/mol. Its IUPAC name is (1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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: 158337577
• Molecular Formula: C42H62O9
• Molecular Weight: 710.95 g/mol
• Exact Mass: 710.44
• IUPAC Name: (1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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
• SMILES: C=C1CC2CC[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)CC3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](C)CC)[C@@H]3C
• InChI: InChI=1S/C42H62O9/c1-7-21(2)14-33-25(6)30-18-26(43)17-28-9-11-32-37(46-28)41-40-39(48-32)38-36(49-40)20-42(50-38,51-41)13-12-29-16-23(4)31(44-29)10-8-27-15-22(3)24(5)34(45-27)19-35(30)47-33/h21-22,25,27-41H,4-5,7-20H2,1-3,6H3/t21-,22-,25-,27?,28-,29?,30?,31+,32+,33-,34-,35?,36-,37+,38+,39+,40-,41+,42+/m1/s1
• InChIKey: ZTDRIQZIZZLTQA-YGUOEBCQSA-N
• XLogP: 6.79
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.95
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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 158337577) is (1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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=C1CC2CC[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)CC3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](C)CC)[C@@H]3C.

What is the InChIKey of (1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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 ZTDRIQZIZZLTQA-YGUOEBCQSA-N. The full InChI is InChI=1S/C42H62O9/c1-7-21(2)14-33-25(6)30-18-26(43)17-28-9-11-32-37(46-28)41-40-39(48-32)38-36(49-40)20-42(50-38,51-41)13-12-29-16-23(4)31(44-29)10-8-27-15-22(3)24(5)34(45-27)19-35(30)47-33/h21-22,25,27-41H,4-5,7-20H2,1-3,6H3/t21-,22-,25-,27?,28-,29?,30?,31+,32+,33-,34-,35?,36-,37+,38+,39+,40-,41+,42+/m1/s1.

What are the key properties of (1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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 710.95 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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 158337577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).