(1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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

C40H58O12 — CID 118258597

About (1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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 118258597) has the molecular formula C40H58O12 and a molecular weight of 730.89 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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: 118258597
• Molecular Formula: C40H58O12
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.39
• IUPAC Name: (1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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
• SMILES: C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)CC3C(C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](O)CO)[C@@H]3OC
• InChI: InChI=1S/C40H58O12/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,41,43H,2-3,5-18H2,1,4H3/t19-,23-,24+,25?,26+,27?,28+,29+,30-,31?,32-,33-,34-,35+,36?,37+,38-,39+,40+/m1/s1
• InChIKey: SOGFSQSGBFDQFA-MGUKISJXSA-N
• XLogP: 3.47
• TPSA: 140.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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 118258597) is (1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)CC3C(C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](O)CO)[C@@H]3OC.

What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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 SOGFSQSGBFDQFA-MGUKISJXSA-N. The full InChI is InChI=1S/C40H58O12/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,41,43H,2-3,5-18H2,1,4H3/t19-,23-,24+,25?,26+,27?,28+,29+,30-,31?,32-,33-,34-,35+,36?,37+,38-,39+,40+/m1/s1.

What are the key properties of (1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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 730.89 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6S,9S,12S,14R,16R,20R,21R,29S,31R,33R,35R,36S)-20-[(2R)-2,3-dihydroxypropyl]-21-methoxy-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 118258597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).