(Q105309790)

English

2-[(1R,4S,5R,8R,9R,12S,16R,19R)-4,9,12,17,17,19-hexamethyl-18-oxo-8-propan-2-yl-19-pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-enyl]acetic acid

chemical compound

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instance of

type of chemical entity

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subclass of

2-(4,9,12,17,17,19-Hexamethyl-18-oxo-8-propan-2-yl-19-pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-enyl)acetic acid

1 reference

based on heuristic

inferred from SMILES

mass

454.344695332 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,4S,5R,8R,9R,12S,16R,19S)-8-isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-13-en-19-yl]acetic acid

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₆O₃

0 references

canonical SMILES

O=C(O)CC1(C)C2CC=C3C1(C(=O)C2(C)C)CCC4(C)C5CCC(C(C)C)C5(C)CCC34C

0 references

isomeric SMILES

CC(C)[C@H]1CC[C@H]2[C@]3(C)CC[C@]45C(=O)C(C)(C)[C@H](CC=C4[C@@]3(C)CC[C@]12C)[C@@]5(C)CC(=O)O

0 references

found in taxon

Alstonia scholaris

1 reference

stated in

Alstonic acids A and B, unusual 2,3-secofernane triterpenoids from Alstonia scholaris

Identifiers

InChI

InChI=1S/C30H46O3/c1-18(2)19-9-10-21-26(19,5)13-14-28(7)22-12-11-20-25(3,4)24(33)30(22,16-15-27(21,28)6)29(20,8)17-23(31)32/h12,18-21H,9-11,13-17H2,1-8H3,(H,31,32)/t19-,20+,21-,26-,27+,28-,29-,30-/m1/s1

0 references

InChIKey

WPCBXRKYKJHHMS-KGDQMBQWSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WPCBXRKYKJHHMS-KGDQMBQWSA-N

(Q105309790)

2-[(1R,4S,5R,8R,9R,12S,16R,19R)-4,9,12,17,17,19-hexamethyl-18-oxo-8-propan-2-yl-19-pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-enyl]acetic acid

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Identifiers

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