Summary

IMPPAT Phytochemical identifier: IMPHY004053

Phytochemical name: 5-Stigmastene-3-beta,7-alpha-diol dibenzoate

Synonymous chemical names:
5-stigmastene-3-beta-7-alpha-diol

External chemical identifiers:
CID:3044055

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](C=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C

InChI:
InChI=1S/C43H58O4/c1-7-30(28(2)3)19-18-29(4)35-20-21-36-39-37(23-25-43(35,36)6)42(5)24-22-34(46-40(44)31-14-10-8-11-15-31)26-33(42)27-38(39)47-41(45)32-16-12-9-13-17-32/h8-17,27-30,34-39H,7,18-26H2,1-6H3/t29-,30-,34+,35-,36+,37+,38-,39+,42+,43-/m1/s1

InChIKey:
FDIZXNOBYCOWMJ-VLUMIAMYSA-N

DeepSMILES:
CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]C=C[C@]6C)CC[C@@H]C6)OC=O)cccccc6))))))))))))))OC=O)cccccc6))))))))))))))))))C

Functional groups:
CC(C)=CC, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C(=CC(OC(=O)c3ccccc3)C3C4CCCC4CCC23)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C(C1)CC(OC(O)C1CCCCC1)C1C3CCCC3CCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C(C1)CC(CC(C)C1CCCCC1)C1C3CCCC3CCC21)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 1.779

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Chemical structure download