Summary

Molecular formula: C45H54O9
SMILES: O=C1C(=C2[C@](C1=C)(C)[C@H]1[C@@H](C2)C[C@](C1)(C)C(=O)OC1=C2C[C@@H]3[C@H]([C@@]2(C(=C)C1=O)C)C[C@@](C3)(C)C(=O)O)OC(=O)[C@@]1(C)C[C@H]2[C@@H](C1)[C@]1([C@@H](C2)CC(=O)C1C)C
InChI: InChI=1S/C45H54O9/c1-20-32(46)13-26-10-23-15-41(5,18-29(23)43(20,26)7)38(51)53-36-28-12-25-16-42(6,19-31(25)45(28,9)22(3)34(36)48)39(52)54-35-27-11-24-14-40(4,37(49)50)17-30(24)44(27,8)21(2)33(35)47/h20,23-26,29-31H,2-3,10-19H2,1,4-9H3,(H,49,50)/t20?,23-,24-,25-,26-,29+,30+,31+,40-,41-,42-,43+,44+,45+/m0/s1
InChIKey: XROYAYHTAHEXNB-DKQKRLLDSA-N

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C(OC(=O)C2CC3CC4=C(OC(=O)C5CC6CC7CC(=O)CC7C6C5)C(=O)C(=C)C4C3C2)=C2CC3CCCC3C12

Scaffold Graph/Node level:
CC1C(O)C(OC(O)C2CC3CC4C(OC(O)C5CC6CC7CC(O)CC7C6C5)C(O)C(C)C4C3C2)C2CC3CCCC3C12

Scaffold Graph level:
CC1CC2CC3CC(C(C)CC4C(C)C(C)C5C6CC(C(C)CC7C(C)C(C)C8C9CCCC9CC78)CC6CC45)CC3C2C1

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Chemical classification

Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Sesquiterpenoids

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Synonymous chemical names:
sterhirsutin i

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External chemical identifiers:
CID_122377005; NPATLAS_NPA011832; CHEMSPIDER_78444669

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Chemical structure download