(Q105290356)

English

[(1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[3a-(Hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from SMILES

mass

604.412774892 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₆O₅

0 references

canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(CO)CCC43C)C1(C)C)C=CC6=CC=C(O)C(O)=C6

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isomeric SMILES

C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

0 references

found in taxon

Chaenomeles sinensis

1 reference

stated in

Antitumor-promoting constituents from Chaenomeles sinensis KOEHNE and their activities in JB6 mouse epidermal cells

Identifiers

InChI

InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34-,36+,37+,38+,39+/m0/s1

0 references

InChIKey

VOQSZICWRNPAMF-NQIZQUFDSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VOQSZICWRNPAMF-NQIZQUFDSA-N

(Q105290356)

[(1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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Identifiers

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