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3371-85-5 molecular structure
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methyl (1R,17R,18R)-17-ethyl-6-[(1R,12R,14S,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

ChemBase ID: 130167
Molecular Formular: C43H52N4O5
Molecular Mass: 704.89678
Monoisotopic Mass: 704.39377078
SMILES and InChIs

SMILES:
O=C(OC)[C@@]12[C@@H]3N(CC(C1)C[C@H]3CC)CCc1c2[nH]c2c1cc(OC)c([C@H]1C[C@H]3[C@H](C(=O)OC)[C@H](N(C)C/C/3=C\C)Cc3c1[nH]c1c3cccc1)c2
Canonical SMILES:
COC(=O)[C@H]1[C@@H]2C[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3[C@H]4[C@@]5(CC(C[C@H]4CC)C3)C(=O)OC)c3c(C[C@H]1N(C/C/2=C\C)C)c1ccccc1[nH]3
InChI:
InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/t23?,24-,28-,31-,35-,37+,40-,43+/m1/s1
InChIKey:
VCMIRXRRQJNZJT-NWXJWZHDSA-N

Cite this record

CBID:130167 http://www.chembase.cn/molecule-130167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,17R,18R)-17-ethyl-6-[(1R,12R,14S,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
IUPAC Traditional name
methyl (1R,17R,18R)-17-ethyl-6-[(1R,12R,14S,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Synonyms
Voacamine
CAS Number
3371-85-5
PubChem SID
162224451
PubChem CID
71308303
11953931
CHEMBL
445022
Chemspider ID
24751853
DrugBank ID
DB04877
Wikipedia Title
Voacamine

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.555076  H Acceptors
H Donor LogD (pH = 5.5) 1.2435583 
LogD (pH = 7.4) 4.679502  Log P 6.2061973 
Molar Refractivity 203.6844 cm3 Polarizability 81.28505 Å3
Polar Surface Area 99.89 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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PATENTS

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