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72559-06-9 molecular structure
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(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.026,30]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate

ChemBase ID: 130471
Molecular Formular: C46H62N4O11
Molecular Mass: 847.00468
Monoisotopic Mass: 846.44150882
SMILES and InChIs

SMILES:
CC(C)CN1CCC2(CC1)N=C1c3c4C(=O)[C@@]5(C)O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(=O)C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)/C(=O)NC(=C1N2)C(=O)c3c(O)c(C)c4O5
Canonical SMILES:
CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(NC4=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C/[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)CCN(CC5)CC(C)C
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
InChIKey:
ATEBXHFBFRCZMA-DVAZEERGSA-N

Cite this record

CBID:130471 http://www.chembase.cn/molecule-130471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.026,30]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate
IUPAC Traditional name
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.14,7.05,31.026,30]tritriacontane-28,4'-piperidin]-1,3,5(31),9,19,21,25,29-octaen-13-yl acetate
Brand Name
Mycobutin
Synonyms
Rifabutin
CAS Number
72559-06-9
PubChem SID
162224750
PubChem CID
46783538
6323490
CHEBI ID
45367
ATC CODE
J04AB04
CHEMBL
444633
Chemspider ID
10482168
DrugBank ID
DB00615
KEGG ID
D00424
Unique Ingredient Identifier
1W306TDA6S
Wikipedia Title
Rifabutin
Medline Plus
a693009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.928939  H Acceptors 13 
H Donor LogD (pH = 5.5) 2.148673 
LogD (pH = 7.4) 3.8497198  Log P 4.178413 
Molar Refractivity 232.6445 cm3 Polarizability 88.737564 Å3
Polar Surface Area 205.55 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Bioavailability
85% expand Show data source
Excretion
Renal and fecal expand Show data source
Half Life
28 to 62 hours (mean) expand Show data source
Metabolism
Hepatic expand Show data source
Protein Bound
85% expand Show data source
Legal Status
POM (UK), ?-only (U.S.) expand Show data source
Pregnancy Category
C (Australia), B (United States) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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