(Q105373695)

English

(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

chemical compound

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instance of

type of chemical entity

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subclass of

17-(2,6-dihydroxy-6-methylheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

1 reference

based on heuristic

inferred from SMILES

mass

480.308703748 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(2S,3R,5R,9S,10R,11R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₄O₇

0 references

canonical SMILES

O=C1C=C2C(C(O)CC3(C)C(CCC23O)C(O)(C)CCCC(O)(C)C)C4(C)CC(O)C(O)CC14

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isomeric SMILES

CC(C)(O)CCC[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C

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found in taxon

Vitex scabra

1 reference

stated in

Ecdysteroids of Vitex scabra stem bark

Identifiers

InChI

InChI=1S/C27H44O7/c1-23(2,32)8-6-9-26(5,33)21-7-10-27(34)16-12-17(28)15-11-18(29)19(30)13-24(15,3)22(16)20(31)14-25(21,27)4/h12,15,18-22,29-34H,6-11,13-14H2,1-5H3/t15-,18+,19-,20+,21-,22+,24-,25+,26-,27+/m0/s1

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InChIKey

ZETXKEIWBPSFMF-XFJPLMDYSA-N

0 references

2 references

26 December 2021

matched by identifier from

InChIKey

ZETXKEIWBPSFMF-XFJPLMDYSA-N

1 reference

0 references

(Q105373695)

(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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