30Q

S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)

Created: 2014-05-14
Last modified:  2014-07-30

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count7
Bond Count74
Aromatic Bond Count0
2D diagram of 30Q
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Chemical Component Summary

NameS-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)
Systematic Name (OpenEye OEToolkits)S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxidanylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanethioate
FormulaC27 H39 N O3 S
Molecular Weight457.668
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(SCCNC(=O)CC)C(C3CCC4C2CCC1=CC(=O)C=CC1(C2CCC34C)C)C
SMILESCACTVS3.385CCC(=O)NCCSC(=O)[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C
SMILESOpenEye OEToolkits1.7.6CCC(=O)NCCSC(=O)C(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C
Canonical SMILESCACTVS3.385 CCC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILESOpenEye OEToolkits1.7.6 CCC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
InChIInChI1.03 InChI=1S/C27H39NO3S/c1-5-24(30)28-14-15-32-25(31)17(2)21-8-9-22-20-7-6-18-16-19(29)10-12-26(18,3)23(20)11-13-27(21,22)4/h10,12,16-17,20-23H,5-9,11,13-15H2,1-4H3,(H,28,30)/t17-,20-,21+,22-,23-,26-,27+/m0/s1
InChIKeyInChI1.03 NPTBAEOEUMZYQL-CTKPXJAYSA-N

Related Resource References

Resource NameReference
PubChem 76871923