2,5-dioxopyrrolidin-1-yl 1-[({bicyclo[6.1.0]non-4-yn-9-ylmethoxy}carbonyl)amino]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oate

2,5-dioxopyrrolidin-1-yl 1-[({bicyclo[6.1.0]non-4-yn-9-ylmethoxy}carbonyl)amino]-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oate

CAS: 2702973-70-2

Formula: C42H70N2O18

SMILES: O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1C2CCC#CCCC12)ON1C(=O)CCC1=O

IUPAC: 2,5-dioxopyrrolidin-1-yl 1-{[({bicyclo[6.1.0]non-4-yn-9-yl}methoxy)carbonyl]amino}-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxanonatriacontan-39-oate

InChI: InChI=1/C42H70N2O18/c45-39-7-8-40(46)44(39)62-41(47)9-11-49-13-15-51-17-19-53-21-23-55-25-27-57-29-31-59-33-34-60-32-30-58-28-26-56-24-22-54-20-18-52-16-14-50-12-10-43-42(48)61-35-38-36-5-3-1-2-4-6-37(36)38/h36-38H,3-35H2,(H,43,48)

Composition: C (56.62%), H (7.92%), N (3.14%), O (32.32%)

Molar Mass: 891.018

Atom Count: 132

Heavy Atom Count: 62

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	2
Exact Mass	890.462363422
Formal Charge	0
FSP3	0.86
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	1
InChIKey	IBETWWKNNXABHK-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	221.85
Topological Polar Surface Area	212.77
Polarizability	87.43
Ring Count	3
Rotatable Bond Count	44

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