methyl N-[(1R,4Z,8S,13E)-8-{[(2R,3R,4S,5S,6R)-5-({[(2S,4S,5S,6R)-5-(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl)-4-hydroxy-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(N-ethylacetamido)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl]carbamate



Compound number:
MolPort-046-418-456
CAS number: 108212-76-6
IUPAC:
methyl N-[(1R,4Z,8S,13E)-8-{[(2R,3R,4S,5S,6R)-5-({[(2S,4S,5S,6R)-5-(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl)-4-hydroxy-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(N-ethylacetamido)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl]carbamate
IUPAC traditional:
methyl N-[(1R,4Z,8S,13E)-8-{[(2R,3R,4S,5S,6R)-5-({[(2S,4S,5S,6R)-5-(4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl)-4-hydroxy-6-methyloxan-2-yl]oxy}amino)-3-{[(2S,4S,5S)-5-(N-ethylacetamido)-4-methoxyoxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl]carbamate
SMILES:
CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]1[C@@H](O)[C@H](NO[C@H]2C[C@H](O)[C@H](SC(=O)c3c(C)c(I)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3OC)[C@@H](C)O2)[C@@H](C)O[C@H]1O[C@H]1C#C\C=C/C#C[C@]2(O)CC(=O)C(NC(=O)OC)=C1\C2=C/CSSSC)C(C)=O |r,c:66,t:80|
InChI key:
WPDOZYZAJKUVRZ-IOCYQWGVSA-N
Molecular formula:
C57H76IN3O22S4
Molecular weight: 1410.38
Solubility: not available

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Supplier Catalogue Data


Catalog: Screening compound Ships out: 15 business days Purity: n/a
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5 mg November 10, 2020 7936.39 USD
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Catalog: Building blocks Ships out: 9 business days Purity: >98%
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5 mg November 2, 2020 7200.00 USD
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Catalog: Building blocks Ships out: 8 business days Purity: 98%
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1 mg October 30, 2020 2435.00 USD
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Catalog: Building blocks Ships out: 7 business days Purity: 98%
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1 mg October 29, 2020 3180.00 USD
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Catalog: Made to order Ships out: 7 business days Purity: 98.00%
In warehouse: Made to order
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1 mg October 29, 2020 1763.00 USD
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5 mg October 29, 2020 5866.00 USD
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More Information

Compound Identifiers
Compound number: MolPort-046-418-456
CAS number: 108212-76-6

Names, Synonyms and 3rd Party Identifiers
N-Acetyl-Calicheamicin ¦ÃN-Acetyl-¦Ã-calicheamicin
N-Acetyl-Calicheamicin γN-Acetyl-γ-calicheamicin

InChI
InChI: 1S/C57H76IN3O22S4/c1-13-61(30(6)62)32-25-76-37(23-36(32)71-7)81-50-45(66)42(27(3)78-55(50)80-35-18-16-14-15-17-20-57(70)24-34(64)43(59-56(69)75-11)40(35)31(57)19-21-85-87-84-12)60-83-38-22-33(63)52(29(5)77-38)86-53(68)39-26(2)41(58)48(51(74-10)47(39)72-8)82-54-46(67)49(73-9)44(65)28(4)79-54/h14-15,19,27-29,32-33,35-38,42,44-46,49-50,52,54-55,60,63,65-67,70H,13,21-25H2,1-12H3,(H,59,69)/b15-14-,31-19+/t27-,28+,29-,32+,33+,35+,36+,37+,38+,42-,44+,45+,46-,49-,50-,52-,54+,55+,57+/m1/s1
InChI key: WPDOZYZAJKUVRZ-IOCYQWGVSA-N

Calculated Properties
Molecular formula: C57H76IN3O22S4
Molecular weight: 1410.38

Other

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2020 MolPort, v3.95, release date 18-10-2020 14:00 (+0200). All rights reserved.
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