Chemical Components in the PDB

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1HT : Summary

Code

1HT

One-letter code

X

Molecule name

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
OpenEye OEToolkits 1.7.6 [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3a,4-di(butanoyloxy)-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-3-oxidanyl-2-oxidanylidene-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

Formula

C38 H56 O13

Formal charge

0

Molecular weight

720.843 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3OC2C1=C(C(OC(=O)/C(=C/C)C)C(OC(=O)CCCCCCC)C1C(OC(=O)C)(CC(OC(=O)CCC)C2(OC(=O)CCC)C3(O)C)C)C
SMILES CACTVS 3.370 CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(OC(=O)CCC)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCC)C
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)OC(=O)CCC
Canonical SMILES CACTVS 3.370 CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(OC(=O)CCC)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)OC(=O)CCC

IUPAC InChI

InChI=1S/C38H56O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h13,25,30-33,45H,10-12,14-21H2,1-9H3/t25-,30+,31-,32-,33-,36-,37+,38+/m0/s1

IUPAC InChI key

ARWTVHVQANENHV-XDRCOMTCSA-N
1HT

wwPDB Information

Atom count

107 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-07

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned