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Also known as: Orp-101, Se6ke496vo, 1820753-68-1, Unii-se6ke496vo, Chembl4594402, Schembl19231198

Molecular Formula

C₆₀H₈₄N₂O₈

Molecular Weight

961.3 g/mol

InChI Key

LEQOVFCHMOTJKU-WJVXOHEGSA-N

FDA UNII

SE6KE496VO

ORP-101 is under investigation in clinical trial NCT04129619 (A Comparison of the Effects of ORP-101 Versus Placebo in Adult Patients With Irritable Bowel Syndrome With Diarrhea (IBS-D)).

1 2D Structure

ORP-101

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11-[2-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol

2.1.2 InChI

InChI=1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/t41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59-,60-/m1/s1

2.1.3 InChI Key

LEQOVFCHMOTJKU-WJVXOHEGSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OCCOC7=C8C9=C(CC1C23C9(CCN1CC1CC1)C(O8)C(CC2)(C(C3)C(C)(C(C)(C)C)O)OC)C=C7)O4)CC1CC1)OC)O

2.1.5 Isomeric SMILES

C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OCCOC7=C8C9=C(C[C@@H]1[C@@]23[C@]9(CCN1CC1CC1)[C@@H](O8)[C@@](CC2)([C@H](C3)[C@@](C)(C(C)(C)C)O)OC)C=C7)O4)CC1CC1)OC)(C(C)(C)C)O

2.2 Other Identifiers

2.2.1 UNII

SE6KE496VO

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Orp-101

2. Se6ke496vo

3. 1820753-68-1

4. Unii-se6ke496vo

5. Chembl4594402

6. Schembl19231198

7. Ex-a6870

8. 6,14-ethenomorphinan-7-methanol, 3,3'-(1,2-ethanediylbis(oxy))bis(17-(cyclopropylmethyl)-.alpha.-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-6-methoxy-.alpha.-methyl-, (.alpha.s,5.alpha.,7.alpha.)-(.alpha.'s,5'.alpha.,7'.alpha.)-

9. 6,14-ethenomorphinan-7-methanol, 3,3'-(1,2-ethanediylbis(oxy))bis(17-(cyclopropylmethyl)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-6-methoxy-alpha-methyl-, (alphas,5alpha,7alpha)-(alpha's,5'alpha,7'alpha)-

2.4 Create Date

2015-11-09

3 Chemical and Physical Properties

Molecular Formula	C₆₀H₈₄N₂O₈
Molecular Weight	961.3 g/mol
XLogP3	9.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	15
Exact Mass	960.62276764 g/mol
Monoisotopic Mass	960.62276764 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	70
Formal Charge	0
Complexity	1940
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1