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ITMN4077

CAT: 0127-BUP11006-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11006-04Size:100 mg
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CAS Number
790305-05-4
Purity
=98%
Smiles
[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@@H](O)CN1C(=O)[C@H](CCCCC\C=C/2)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1

Chemical Information

tert-butyl ((2R,6S,13aS,14aR,16aS,Z)-14a-((cyclopropylsulfonyl)carbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl)carbamate
CAS Number790305-05-4
PubChem CID58798563
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
Molecular FormulaC26H40N4O8S
Molecular Weight568.7
XLogP1.6
Topological Polar Surface Area180
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity1120
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)O)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C26H40N4O8S/c1-25(2,3)38-24(35)27-19-10-8-6-4-5-7-9-16-14-26(16,23(34)29-39(36,37)18-11-12-18)28-21(32)20-13-17(31)15-30(20)22(19)33/h7,9,16-20,31H,4-6,8,10-15H2,1-3H3,(H,27,35)(H,28,32)(H,29,34)/b9-7-/t16-,17-,19+,20+,26-/m1/s1
InChIKey
MXGKXZHTCMUVEE-JXUUZEIMSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl ((2R,6S,13aS,14aR,16aS,Z)-14a-((cyclopropylsulfonyl)carbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl)carbamate
CAS: 790305-05-4
CID: 58798563
Formula: C26H40N4O8S
MW: 568.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.7
XLogP31.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass568.25668542
Monoisotopic Mass568.25668542
Topological Polar Surface Area180 Ų
Heavy Atom Count39
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T9249-01ITMN4077

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