CAS 253128-15-3

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Also known as: 253128-15-3, 67xum42np8, Er076349, B1793, Er-76349, Er 076349

Molecular Formula

C₄₀H₅₈O₁₂

Molecular Weight

730.9 g/mol

InChI Key

SOGFSQSGBFDQFA-JBQZKEIOSA-N

FDA UNII

67XUM42NP8

structure in first source

1 2D Structure

CAS 253128-15-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-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

2.1.2 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

2.1.3 InChI Key

SOGFSQSGBFDQFA-JBQZKEIOSA-N

2.2 Other Identifiers

2.2.1 UNII

67XUM42NP8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Er 076349

2. Er-76349

2.3.2 Depositor-Supplied Synonyms

1. 253128-15-3

2. 67xum42np8

3. Er076349

4. B1793

5. Er-76349

6. Er 076349

7. (1s,3s,6s,9s,12s,14r,16r,18s,20r,21r,22s,26r,29s,31r,32s,33r,35r,36s)-20-[(2s)-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

8. (2r,3r,3as,7r,8as,9s,10ar,11s,12r,13ar,13bs,15s,18s,21s,24s,26r,28r,29as)-2-[(2s)-2,3-dihydroxypropyl]hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-11,15:18,21:24,28-triepoxy-7,9-ethano-12,15-methano-9h,15h-furo[3,2-i]furo[2 Inverted Exclamation Marka,3 Inverted Exclamation Marka:5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4h)-one

9. Orb2665572

10. Chembl1683522

11. Eribulin Mesylate Intermediate 3

12. Schembl16765869

13. Hy-42484

14. B-1793

15. (1s,3s,6s,9s,12s,14r,16r,18s,20r,21r,22s,26r,29s,31r,32s,33r,35r,36s)-20-[(2s)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1,.1,.1,.1,.0,.0,.0,hentetracontan-24-one

16. (2r,3r,3as,7r,8as,9s,10ar,11s,12r,13ar,13bs,15s,18s,21s,24s,26r,28r,29as)-2-[(2s)-2,3-dihydroxypropyl]hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)-11,15:18,21:24,28-triepoxy-7,9-ethano-12,15-methano-9h,15h-furo[3,2-i]furo[2',3':5,6]pyrano[4,3-b][1,4]dioxacyclopentacosin-5(4h)-one

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₅₈O₁₂
Molecular Weight	730.9 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	141
Heavy Atom Count	52
Formal Charge	0
Complexity	1370
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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