Deruxtecan

CAT: 0127-BUP06797-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06797-02Size:5 mg

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

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CAS Number

1599440-13-7

MDL Number

MFCD31657445

Purity

=95%

Smiles

CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc6ccccc6)NC(=O)CNC(=O)CNC(=O)CCCCCN6C(=O)C=CC6=O)c(c3Cn1c2=O)c45

Chemical Information

Deruxtecan pyrrole-2,5-dione

CAS Number	1599440-13-7
PubChem CID	118305111
IUPAC Name	6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
Molecular Formula	C52H56FN9O13
Molecular Weight	1034.1
XLogP	-0.4
Topological Polar Surface Area	301
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	22
Heavy Atom Count	75
Formal Charge	0
Complexity	2360

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O

InChI

InChI=1S/C52H56FN9O13/c1-3-52(73)33-19-38-48-31(24-62(38)50(71)32(33)25-75-51(52)72)47-35(14-13-30-28(2)34(53)20-36(60-48)46(30)47)58-43(67)26-74-27-57-41(65)22-56-49(70)37(18-29-10-6-4-7-11-29)59-42(66)23-55-40(64)21-54-39(63)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,15-16,19-20,35,37,73H,3,5,8-9,12-14,17-18,21-27H2,1-2H3,(H,54,63)(H,55,64)(H,56,70)(H,57,65)(H,58,67)(H,59,66)/t35-,37-,52-/m0/s1

InChIKey

WXNSCLIZKHLNSG-MCZRLCSDSA-N

Chemical Structure

2D Structure

CAS: 1599440-13-7

CID: 118305111

Formula: C52H56FN9O13

MW: 1034.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1034.1
XLogP3	-0.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	22
Exact Mass	1033.39816104
Monoisotopic Mass	1033.39816104
Topological Polar Surface Area	301 Å²
Heavy Atom Count	75
Formal Charge	0
Complexity	2360
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Deruxtecan

Chemical Information

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