(Q104911326)

English

(1R,3S,3aR,5aS,5bS,6S,7aS,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

486.334524572 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₆O₅

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canonical SMILES

O=C(O)C12CCC3(C)C4C(=CCC3(C)C2C(O)CC1C(C)C)C5(C)CCC(=O)C(C)(C)C5CC4O

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isomeric SMILES

CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C(=O)O)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O

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found in taxon

Rubia yunnanensis

1 reference

stated in

Triterpenoids from Rubia yunnanensis

Identifiers

InChI

InChI=1S/C30H46O5/c1-16(2)18-14-20(32)24-29(7)11-8-17-23(28(29,6)12-13-30(18,24)25(34)35)19(31)15-21-26(3,4)22(33)9-10-27(17,21)5/h8,16,18-21,23-24,31-32H,9-15H2,1-7H3,(H,34,35)/t18-,19-,20+,21+,23-,24+,27+,28-,29+,30+/m0/s1

0 references

InChIKey

AFMHRCRCZJKBKZ-NZUIGXQTSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AFMHRCRCZJKBKZ-NZUIGXQTSA-N

(Q104911326)

(1R,3S,3aR,5aS,5bS,6S,7aS,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

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