98H

(5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione

Created: 2017-04-28
Last modified:  2017-06-21

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count6
Bond Count82
Aromatic Bond Count0
2D diagram of 98H
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Chemical Component Summary

Name(5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione
Systematic Name (OpenEye OEToolkits)(5~{R},10~{S},13~{R},14~{R},17~{R})-4,4,10,13,14-pentamethyl-17-[(~{E},2~{R})-6-methyl-7-oxidanyl-hept-5-en-2-yl]-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-dione
FormulaC30 H46 O3
Molecular Weight454.684
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](CCC=C(C)CO)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CCC(=O)C(C)(C)[CH]4CC3=O
SMILESOpenEye OEToolkits2.0.6CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
Canonical SMILESCACTVS3.385 C[C@H](CC\C=C(C)\CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChIInChI1.03 InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1
InChIKeyInChI1.03 SDAWCNCFVWQZDP-GOUGDUPLSA-N

Related Resource References

Resource NameReference
PubChem 11705156
ChEMBL CHEMBL457601
ChEBI CHEBI:65945