C5R

(2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid

Created: 2019-04-10
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count4
Bond Count78
Aromatic Bond Count16
2D diagram of C5R
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Chemical Component Summary

Name(2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid
SynonymsN-Dehydroabietoyl-L-Tryptophan
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(1~{R},4~{a}~{S},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,9,10,10~{a}-hexahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid
FormulaC31 H38 N2 O3
Molecular Weight486.645
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)c1ccc2c(CC[CH]3[C](C)(CCC[C]23C)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(O)=O)c1
SMILESOpenEye OEToolkits2.0.6CC(C)c1ccc2c(c1)CCC3C2(CCCC3(C)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C
Canonical SMILESCACTVS3.385 CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)c1
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)c1ccc2c(c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C
InChIInChI1.03 InChI=1S/C31H38N2O3/c1-19(2)20-10-12-24-21(16-20)11-13-27-30(24,3)14-7-15-31(27,4)29(36)33-26(28(34)35)17-22-18-32-25-9-6-5-8-23(22)25/h5-6,8-10,12,16,18-19,26-27,32H,7,11,13-15,17H2,1-4H3,(H,33,36)(H,34,35)/t26-,27+,30+,31+/m0/s1
InChIKeyInChI1.03 WYAQKAIGBDDJPR-QKOWHPQASA-N

Related Resource References

Resource NameReference
PubChem 145997867