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61379-65-5 molecular structure
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(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-N-(4-cyclopentylpiperazin-1-yl)carboximidoyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate

ChemBase ID: 130472
Molecular Formular: C47H64N4O12
Molecular Mass: 877.03066
Monoisotopic Mass: 876.45207351
SMILES and InChIs

SMILES:
CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)/C(=O)Nc2c(/C=N/N3CCN(CC3)C3CCCC3)c(O)c3c4C(=O)[C@@](C)(O/C=C\[C@H](OC)[C@H]1C)Oc4c(C)c(O)c3c2O
Canonical SMILES:
CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(CC4)C4CCCC4)c(c(c2c(c3C)O)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
InChI:
InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12-,22-17-,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
InChIKey:
WDZCUPBHRAEYDL-NAFQJNKLSA-N

Cite this record

CBID:130472 http://www.chembase.cn/molecule-130472.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)-26-[(E)-N-(4-cyclopentylpiperazin-1-yl)carboximidoyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate
IUPAC Traditional name
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-26-[(E)-N-(4-cyclopentylpiperazin-1-yl)carboximidoyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate
Synonyms
3{[(4-cyclopentyl-1-piperazinyl)imino]methyl}rifamycin
Rifapentine
CAS Number
61379-65-5
PubChem SID
162224751
PubChem CID
5462354
71308308
CHEBI ID
45304
ATC CODE
J04AB05
CHEMBL
1660
Chemspider ID
10482075
DrugBank ID
DB01201
KEGG ID
D00879
Unique Ingredient Identifier
XJM390A33U
Wikipedia Title
Rifapentine
Medline Plus
a602026

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0085845  H Acceptors 14 
H Donor LogD (pH = 5.5) 2.4104726 
LogD (pH = 7.4) 3.6600382  Log P 3.5568845 
Molar Refractivity 241.996 cm3 Polarizability 93.10482 Å3
Polar Surface Area 220.15 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Bioavailability
increases when administered with food expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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