(Q104914355)

English

(1'R,2S,2'R,4'R,7'R,8'S,9'R,12'R,13'S,14'S,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-14',16'-diol

chemical compound

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instance of

type of chemical entity

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subclass of

spirostans

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mass

428.29265976 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

1 reference

based on heuristic

inferred from InChI

(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-14',16'-diol

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₀O₄

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canonical SMILES

OC1CC2=CCC3C(CCC4(C)C3CC5OC6(OCC(=C)CC6)C(C)C54)C2(C)C(O)C1

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isomeric SMILES

C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C

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Identifiers

InChI

InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18-,19+,20-,21-,22-,23+,24-,25-,26-,27+/m1/s1

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InChIKey

ALTRINCJVPIQNK-RHZUOQHSSA-N

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PubChem CID

162973102

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

ALTRINCJVPIQNK-RHZUOQHSSA-N

(Q104914355)

(1'R,2S,2'R,4'R,7'R,8'S,9'R,12'R,13'S,14'S,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-14',16'-diol

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