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Paclitaxel-MVCP

CAT: 0804-HY-177146Size: 1 EachDry Ice: NoHazardous: No
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Description
Paclitaxel-MVCP (MC-Val-Cit-PAB-Paclitaxel) (Compound R-8) is a drug-linker conjugate, and can be used for synthesis of Paclitaxel-nucleolin aptamer conjugate[1].
CAS Number
2119034-12-5
Product Name Alternative
MC-Val-Cit-PAB-Paclitaxel
UNSPSC
12352005
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Cancer
Smiles
O=C(C1=CC=CC=C1)N[C@@H](C2=CC=CC=C2)[C@H](C(O[C@@H]3C(C)=C([C@@H](OC(C)=O)C([C@@]4(C)[C@]([C@@](CO5)(OC(C)=O)[C@@]5([H])C[C@@H]4O)([H])[C@@H]6OC(C7=CC=CC=C7)=O)=O)C(C)(C)[C@@]6(O)C3)=O)OC(OCC(C=C8)=CC=C8NC([C@H](CCCNC(N)=O)NC([C@H](C(C)C)NC(CCCCCN9C(C=CC9=O)=O)=O)=O)=O)=O
Molecular Formula
C76H89N7O22
Molecular Weight
1452.55
References & Citations
[1]Zhen Li, Liu, et al. Aptamer conjugate of taxol or derivative thereof, and preparation method and application of same
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-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
CAS Number2119034-12-5
PubChem CID168012845
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-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 FormulaC76H89N7O22
Molecular Weight1452.6
XLogP3.9
Topological Polar Surface Area416
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count35
Heavy Atom Count105
Formal Charge0
Complexity3280
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[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)OC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O)O)OC(=O)C9=CC=CC=C9)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C76H89N7O22/c1-42(2)59(81-55(87)29-19-12-20-37-83-56(88)34-35-57(83)89)68(93)80-51(28-21-36-78-71(77)96)67(92)79-50-32-30-46(31-33-50)40-99-72(97)103-62(60(47-22-13-9-14-23-47)82-66(91)48-24-15-10-16-25-48)70(95)102-52-39-76(98)65(104-69(94)49-26-17-11-18-27-49)63-74(8,53(86)38-54-75(63,41-100-54)105-45(5)85)64(90)61(101-44(4)84)58(43(52)3)73(76,6)7/h9-11,13-18,22-27,30-35,42,51-54,59-63,65,86,98H,12,19-21,28-29,36-41H2,1-8H3,(H,79,92)(H,80,93)(H,81,87)(H,82,91)(H3,77,78,96)/t51-,52-,53-,54+,59-,60-,61+,62+,63-,65-,74+,75-,76+/m0/s1
InChIKey
WKCOFIXYDRGLSO-WMBYQXBNSA-N
Chemical Structure
2D Structure
2D structure of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyloxy]-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
CAS: 2119034-12-5
CID: 168012845
Formula: C76H89N7O22
MW: 1452.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1452.6
XLogP33.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count35
Exact Mass1451.60606749
Monoisotopic Mass1451.60606749
Topological Polar Surface Area416 Ų
Heavy Atom Count105
Formal Charge0
Complexity3280
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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