Paclitaxel EP Impurity I

CAT: 1299-RM-P812509-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P812509-01Size:10 mg

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CAS Number

2157462-42-3

Synonyms

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS) -12b-acetoxy-12- (benzoyloxy) -4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,9-diyl (2R,2'R,3S,3'S) -bis (3-benzamido-2-hydroxy-3-phenylpropanoate)

Molecular Formula

C61H62N2O16

Molecular Weight

1079.15

Target Alternative Name

Paclitaxel

Product Name Synonym

Chemical Information

(2alpha,3xi,5beta,7beta,10beta,13alpha)-4-Acetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-10-{[(2S,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

CAS Number	2157462-42-3
PubChem CID	171042815
IUPAC Name	[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular Formula	C61H62N2O16
Molecular Weight	1079.1
XLogP	4.4
Topological Polar Surface Area	271
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	19
Heavy Atom Count	79
Formal Charge	0
Complexity	2290

SMILES

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)[C@H]([C@H](C8=CC=CC=C8)NC(=O)C9=CC=CC=C9)O

InChI

InChI=1S/C61H62N2O16/c1-34-41(76-56(72)47(66)45(36-21-11-6-12-22-36)62-53(69)38-25-15-8-16-26-38)32-61(74)52(78-55(71)40-29-19-10-20-30-40)50-59(5,42(65)31-43-60(50,33-75-43)79-35(2)64)51(68)49(44(34)58(61,3)4)77-57(73)48(67)46(37-23-13-7-14-24-37)63-54(70)39-27-17-9-18-28-39/h6-30,41-43,45-50,52,65-67,74H,31-33H2,1-5H3,(H,62,69)(H,63,70)/t41-,42-,43+,45-,46-,47+,48-,49+,50?,52-,59+,60-,61+/m0/s1

InChIKey

MMFNPTUBULOFLH-ZNVQXGABSA-N

Chemical Structure

2D Structure

CAS: 2157462-42-3

CID: 171042815

Formula: C61H62N2O16

MW: 1079.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1079.1
XLogP3	4.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	19
Exact Mass	1078.40993389
Monoisotopic Mass	1078.40993389
Topological Polar Surface Area	271 Å²
Heavy Atom Count	79
Formal Charge	0
Complexity	2290
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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RM-P812511-01	Paclitaxel EP Impurity K
RM-P812516-01	Paclitaxel EP Impurity P
RM-P812504-01	Paclitaxel EP Impurity D
RM-P812515-01	Paclitaxel EP Impurity O
RM-P812506-01	Paclitaxel EP Impurity F
RM-P812503-01	Paclitaxel EP Impurity C
RM-P812510-01	Paclitaxel EP Impurity J
RM-P812512-01	Paclitaxel EP Impurity L

Alternative Products

Catalog	Name
JH919006	Paclitaxel Impurity
IP145575-01	Paclitaxel impurity 2
IP145574-01	Paclitaxel impurity O
AR-P30110-01	Paclitaxel Impurity 22
AR-P30107-01	Paclitaxel Impurity 19
AR-P30111-01	Paclitaxel Impurity 23
AR-P01027-01	Paclitaxel Impurity P
AR-P01030-01	Paclitaxel Impurity R
AR-P01042-01	Paclitaxel Impurity 5
AR-P01048-01	Paclitaxel Impurity 10

Paclitaxel EP Impurity I

Chemical Information

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