(3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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

C43H62O11 — CID 130354957

About (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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

(3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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 130354957) has the molecular formula C43H62O11 and a molecular weight of 754.96 g/mol. Its IUPAC name is (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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: (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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: 130354957
• Molecular Formula: C43H62O11
• Molecular Weight: 754.96 g/mol
• Exact Mass: 754.43
• IUPAC Name: (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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]5OC6C(O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](C)[C@@H](C[C@H]4COC(C)(C)O4)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
• InChI: InChI=1S/C43H62O11/c1-21-13-26-7-9-31-22(2)14-28(46-31)11-12-43-19-36-38(53-43)39-40(51-36)41(54-43)37-32(50-39)10-8-27(48-37)15-25(44)16-30-24(4)33(17-29-20-45-42(5,6)52-29)49-35(30)18-34(47-26)23(21)3/h21,24,26-41H,2-3,7-20H2,1,4-6H3/t21-,24-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35+,36-,37+,38+,39+,40?,41?,43+/m1/s1
• InChIKey: OIULTWHNYIHDGH-UCPBUMLNSA-N
• XLogP: 5.89
• TPSA: 109.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.96
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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 (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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 130354957) is (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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 (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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 (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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]5OC6C(O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](C)[C@@H](C[C@H]4COC(C)(C)O4)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.

What is the InChIKey of (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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 OIULTWHNYIHDGH-UCPBUMLNSA-N. The full InChI is InChI=1S/C43H62O11/c1-21-13-26-7-9-31-22(2)14-28(46-31)11-12-43-19-36-38(53-43)39-40(51-36)41(54-43)37-32(50-39)10-8-27(48-37)15-25(44)16-30-24(4)33(17-29-20-45-42(5,6)52-29)49-35(30)18-34(47-26)23(21)3/h21,24,26-41H,2-3,7-20H2,1,4-6H3/t21-,24-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35+,36-,37+,38+,39+,40?,41?,43+/m1/s1.

What are the key properties of (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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?

(3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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 754.96 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,14R,16R,18S,20R,21R,22R,26R,29S,31R,32S,33R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-14,21-dimethyl-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 130354957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).