(Q110178058)

English

[(2S)-6-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylhex-3-en-2-yl] benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

548.422945652 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R)-6-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylhex-3-en-2-yl] benzoate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₇H₅₆O₃

0 references

canonical SMILES

O=C(OC(C(=CCCC1C(O)(C)CCC2C(C)(C)CCCC12C)C)CC3C(=C)CCCC3(C)C)C=4C=CC=CC4

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isomeric SMILES

C=C1CCCC(C)(C)[C@@H]1C[C@H](OC(=O)c1ccccc1)C(C)=CCC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O

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found in taxon

Physeter macrocephalus

1 reference

stated in

Chemical transformation and biological activities of ambrein, a major product of ambergris from Physeter macrocephalus (sperm whale)

Physeter catodon

1 reference

stated in

Chemical transformation and biological activities of ambrein, a major product of ambergris from Physeter macrocephalus (sperm whale)

Identifiers

InChI

InChI=1S/C37H56O3/c1-26-16-13-21-34(3,4)29(26)25-30(40-33(38)28-17-10-9-11-18-28)27(2)15-12-19-32-36(7)23-14-22-35(5,6)31(36)20-24-37(32,8)39/h9-11,15,17-18,29-32,39H,1,12-14,16,19-25H2,2-8H3/t29-,30+,31+,32-,36+,37-/m1/s1

0 references

InChIKey

PUPSZAFUUHIATB-RKLSGANISA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PUPSZAFUUHIATB-RKLSGANISA-N

(Q110178058)

[(2S)-6-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylhex-3-en-2-yl] benzoate

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