(Q105000046)

English

(3aR,3bS,9aR)-1-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-3a,3b,6,6,9a-pentamethyl-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

group of stereoisomers with the chemical formula C₃₀H₄₈O₃

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instance of

group of stereoisomers

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subclass of

protostane/dammarane triterpenoid

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inferred from

protostane/dammarane triterpenoid

mass

456.36034539599996 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₀H₄₈O₃

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canonical SMILES

O=C1CCC2(C)C(CCC3(C)C2CCC4=C(CCC43C)C(C)CC(O)C5OC5(C)C)C1(C)C

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isomeric SMILES

C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CCC3[C@](C)(CCC4C(C)(C)C(=O)CC[C@@]43C)[C@@]2(C)CC1

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Identifiers

InChI

InChI=1S/C30H48O3/c1-18(17-21(31)25-27(4,5)33-25)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31H,9-17H2,1-8H3/t18-,21+,22?,23?,25-,28+,29+,30+/m1/s1

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InChIKey

FRARORPBMYOKKW-CHGXIUEWSA-N

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PubChem CID

10389368

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

FRARORPBMYOKKW-CHGXIUEWSA-N

1 reference

(Q105000046)

(3aR,3bS,9aR)-1-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-3a,3b,6,6,9a-pentamethyl-2H,3H,4H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

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