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Prestwick2_001109
Also known as:
Molecular Formula
C46H62N4O11
Molecular Weight
847.0  g/mol
InChI Key
ATEBXHFBFRCZMA-VXTBVIBXSA-N

1 2D Structure

Prestwick2_001109

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate
2.1.2 InChI
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
2.1.3 InChI Key
ATEBXHFBFRCZMA-VXTBVIBXSA-N
2.1.4 Canonical SMILES
CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C
2.1.5 Isomeric SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(=C(C6=C5C(=O)[C@](O6)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C
2.2 Create Date
2005-11-29
3 Chemical and Physical Properties
Molecular Weight 847.0 g/mol
Molecular Formula C46H62N4O11
XLogP36.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass846.44150881 g/mol
Monoisotopic Mass846.44150881 g/mol
Topological Polar Surface Area206 A^2
Heavy Atom Count61
Formal Charge0
Complexity1870
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Drug Information
1 of 4  
Drug NameMycobutin
PubMed HealthRifabutin (By mouth)
Drug ClassesAntitubercular
Drug LabelMYCOBUTIN Capsules contain the antimycobacterial agent rifabutin, which is a semisynthetic ansamycin antibiotic derived from rifamycin S. MYCOBUTIN Capsules for oral administration contain 150 mg of rifabutin, USP, per capsule, along with the inactiv...
Active IngredientRifabutin
Dosage FormCapsule
RouteOral
Strength150mg
Market StatusPrescription
CompanyPharmacia And Upjohn

2 of 4  
Drug NameRifabutin
PubMed HealthRifabutin (By mouth)
Drug ClassesAntitubercular
Drug LabelMYCOBUTIN Capsules contain the antimycobacterial agent rifabutin, which is a semisynthetic ansamycin antibiotic derived from rifamycin S. MYCOBUTIN Capsules for oral administration contain 150 mg of rifabutin, USP, per capsule, along with the inactiv...
Active IngredientRifabutin
Dosage FormCapsule
RouteOral
Strength150mg
Market StatusPrescription
CompanyLupin

3 of 4  
Drug NameRifabutin
PubMed HealthRifabutin (By mouth)
Drug ClassesAntitubercular
Drug LabelMYCOBUTIN Capsules contain the antimycobacterial agent rifabutin, which is a semisynthetic ansamycin antibiotic derived from rifamycin S. MYCOBUTIN Capsules for oral administration contain 150 mg of rifabutin, USP, per capsule, along with the inactiv...
Active IngredientRifabutin
Dosage FormCapsule
RouteOral
Strength150mg
Market StatusPrescription
CompanyLupin

4 of 4  
Drug NameMycobutin
PubMed HealthRifabutin (By mouth)
Drug ClassesAntitubercular
Drug LabelMYCOBUTIN Capsules contain the antimycobacterial agent rifabutin, which is a semisynthetic ansamycin antibiotic derived from rifamycin S. MYCOBUTIN Capsules for oral administration contain 150 mg of rifabutin, USP, per capsule, along with the inactiv...
Active IngredientRifabutin
Dosage FormCapsule
RouteOral
Strength150mg
Market StatusPrescription
CompanyPharmacia And Upjohn

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