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- ChemComp-CBW: (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CBW
NameName: (3beta,5beta,14beta)-3-hydroxy-11-oxoolean-12-en-29-oic acid

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Chemical information

Composition
Formula: C30H46O4 / Number of atoms: 80 / Formula weight: 470.684 / Formal charge: 0
Others

2w4q

Type: non-polymer / Three letter code: CBW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W4Q
History
Create componentNov 30, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)C5(C)CC4C3=CC(=O)C1C(CCC2C1(C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5
CACTVS 3.352CC1(C)[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O
OpenEye OEToolkits 1.6.1CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

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SMILES CANONICAL

CACTVS 3.352CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O
OpenEye OEToolkits 1.6.1CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C

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InChI

InChI 1.03InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

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InChIKey

InChI 1.03MPDGHEJMBKOTSU-YKLVYJNSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3beta,5beta,14beta)-3-hydroxy-11-oxoolean-12-en-29-oic acid
OpenEye OEToolkits 1.6.1(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

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