Avermectin B2a

CAT: 0926-FA58243-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-FA58243-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

65195-57-5

Smiles

CCC (C) C1C (C (CC2 (O1) CC3CC (O2) CC=C (C (C (C=CC=C4COC5C4 (C (C=C (C5O) C) C (=O) O3) O) C) OC6CC (C (C (O6) C) OC7CC (C (C (O7) C) O) OC) OC) C) O) C

Molecular Formula

C48H74O15

Molecular Weight

891.09 g/mol

Controlled

Chemical Information

Avermectin B2A

avermectin B2a has been reported in Streptomyces avermitilis with data available.

CAS Number	65195-57-5
PubChem CID	6441103
IUPAC Name	(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-4',21,24-trihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Molecular Formula	C48H74O15
Molecular Weight	891.1
XLogP	3.2
Topological Polar Surface Area	190
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	8
Heavy Atom Count	63
Formal Charge	0
Complexity	1710

SMILES

CC[C@H](C)[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O)C

InChI

InChI=1S/C48H74O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-30,32-45,49-51,53H,11,16,18-23H2,1-10H3/b13-12+,26-15+,31-14+/t24-,25-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47-,48+/m0/s1

InChIKey

CWGATOJEFAKFBK-PDVFGPFMSA-N

Chemical Structure

2D Structure

CAS: 65195-57-5

CID: 6441103

Formula: C48H74O15

MW: 891.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	891.1
XLogP3	3.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	8
Exact Mass	890.50277165
Monoisotopic Mass	890.50277165
Topological Polar Surface Area	190 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	1710
Isotope Atom Count	0
Defined Atom Stereocenter Count	21
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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