Chemical Components in the PDB

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CX7 : Summary

Code

CX7

One-letter code

X

Molecule name

Cotylenol

Synonyms

(1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene-1,5,6-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a,d][8]annulene-1,5,6-triol

Formula

C21 H34 O4

Formal charge

0

Molecular weight

350.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C)CC3(O)C2=CC1(C(=C(CC1)C(C)C)C(O)C(O)C(C2CC3)C)C
SMILES CACTVS 3.370 COC[C]1(O)CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(CC[C]3(C)C=C12)C(C)C
SMILES OpenEye OEToolkits 1.7.2 CC1C2CCC(C2=CC3(CCC(=C3C(C1O)O)C(C)C)C)(COC)O
Canonical SMILES CACTVS 3.370 COC[C@@]1(O)CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O)C3=C(CC[C@]3(C)\C=C1\2)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O)C(C)C)C)(COC)O

IUPAC InChI

InChI=1S/C21H34O4/c1-12(2)14-6-8-20(4)10-16-15(7-9-21(16,24)11-25-5)13(3)18(22)19(23)17(14)20/h10,12-13,15,18-19,22-24H,6-9,11H2,1-5H3/b16-10+/t13-,15+,18-,19-,20-,21+/m1/s1

IUPAC InChI key

AKKFAKCBIIOLLX-LQQINCHMSA-N
CX7

wwPDB Information

Atom count

59 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-06

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned