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1H-As-Indaceno[3,2-D]Oxacyclododecin-7,15-Dione, 2-[(6-Deoxy-3-O-Ethyl-2,4-Di-O-Methyl-Α-L-Mannopyranosyl)Oxy]-13-[[(2R,5S,6R)-5-(Dimethylamino)Tetrahydro-6-Methyl-2H-Pyran-2-Yl]Oxy]-9-Ethyl-2,3,3A,4,5,5A,5B,6,9,10,11,12,13,14,16A,16B-Hexadecahydro-14-Methyl-, (2R,3Ar,5Ar,5Bs,9S,13S,14R,16As,16Br)-

CAS: 187166-40-1 | C42H69NO10

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 187166-40-1

Molecular Formula: C42H69NO10

Molecular Mass: 748.01 g/mol

Names and Synonyms:

1H-As-Indaceno[3,2-D]Oxacyclododecin-7,15-Dione, 2-[(6-Deoxy-3-O-Ethyl-2,4-Di-O-Methyl-Α-L-Mannopyranosyl)Oxy]-13-[[(2R,5S,6R)-5-(Dimethylamino)Tetrahydro-6-Methyl-2H-Pyran-2-Yl]Oxy]-9-Ethyl-2,3,3A,4,5,5A,5B,6,9,10,11,12,13,14,16A,16B-Hexadecahydro-14-Methyl-, (2R,3Ar,5Ar,5Bs,9S,13S,14R,16As,16Br)-

1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-O-methyl-α-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-

(2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-2-[(6-Deoxy-3-O-ethyl-2,4-di-O-methyl-α-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-1H-as-indaceno[3,2-d]oxacyclododecin-7,15-dione

DE 175J

Spinetoram J

XDE 175J

Identifiers:

SMILES:

CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H](C=C5C(=O)[C@H](C)[C@@H](O[C@H]6CC[C@H](N(C)C)[C@@H](C)O6)CCC[C@H](CC)OC(=O)C[C@H]54)[C@@H]3C2)[C@@H]1OC

InChI:

InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1

Spectral Data

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

PubChem CAS NIST

All Properties

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	748.01 g/mol	CAS Common Chemistry
	748.0109999999999 g/mol	RDKit
	747.492147408 g/mol	RDKit
Canonical SMILES	O=C1OC(CC)CCCC(OC2OC(C)C(N(C)C)CC2)C(C(=O)C3=CC4C(CCC5CC(OC6OC(C)C(OC)C(OCC)C6OC)CC45)C3C1)C	CAS Common Chemistry
InChI	InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=GOENIMGKWNZVDA-RWGFPKGXSA-N	CAS Common Chemistry
Name	1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-O-methyl-α-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (2R,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-	CAS Common Chemistry
Heavy Atom Count	53	RDKit
Hydrogen Bond Acceptors	11	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	10	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	111.22000000000001 Å²	RDKit
LogP	6.101500000000008	RDKit
Molar Refractivity	198.94399999999914	RDKit