(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;hydrate

Synopsis, Chemistry

Product Search

API SUPPLIERS

API Suppliers

US DMFs Filed

CEP/COS Certifications

JDMFs Filed

Other Certificates

Other Suppliers

API REF. PRICE (USD / KG)

API Market Place

INTERMEDIATES

DOSSIERS // FDF

USA (Orange Book)

Europe

Canada

Australia

South Africa

Uploaded Dossiers

GLOBAL SALES (USD Million)

U.S. Medicaid

Annual Reports

FDF Market Place

EXCIPIENTS

PATENTS & EXCLUSIVITIES

USFDA Orange Book Patents

USFDA Exclusivities

DIGITAL CONTENT

Blog #PharmaFlow

News

REF STANDARD

EDQM

USP

Other Listed Suppliers

SERVICES

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;hydrate

Also known as:

Molecular Formula

C₃₈H₇₄N₂O₁₃

Molecular Weight

767.0 g/mol

InChI Key

HQUPLSLYZHKKQT-DNMVGWTLSA-N

1 2D Structure

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;hydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;hydrate

2.1.2 InChI

InChI=1S/C38H72N2O12.H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;1H2/t20-,21?,22+,23-,24-,25?,26?,27-,28?,29?,30+,31-,32?,33-,35?,36-,37?,38-;/m1./s1

2.1.3 InChI Key

HQUPLSLYZHKKQT-DNMVGWTLSA-N

2.1.4 Canonical SMILES

CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.O

2.1.5 Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.O

2.2 Create Date

2017-09-13

3 Chemical and Physical Properties

Molecular Formula	C₃₈H₇₄N₂O₁₃
Molecular Weight	767.0 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	766.51909042 g/mol
Monoisotopic Mass	766.51909042 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1150
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2