(Q104915655)

English

(2S,3S,8R,9R,10R,13R,14R,16S,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

chemical compound

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instance of

type of chemical entity

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subclass of

17-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

1 reference

based on heuristic

inferred from SMILES

mass

518.324353812 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

(2S,3R,8R,9R,10R,13R,14R,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

1 reference

1 reference

(2S,3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₆O₇

0 references

canonical SMILES

O=C(C=CC(O)(C)C)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C(=O)CC12C)C

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isomeric SMILES

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

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found in taxon

Crinodendron hookerianum

1 reference

stated in

Cucurbitacins and aromatic compounds from Crinodendron hookerianum

Identifiers

InChI

InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19+,20-,23+,24-,27-,28-,29+,30-/m1/s1

0 references

InChIKey

AOHIGMQGPFTKQX-WTJZVSAKSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AOHIGMQGPFTKQX-WTJZVSAKSA-N

(Q104915655)

(2S,3S,8R,9R,10R,13R,14R,16S,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

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Identifiers

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