Molecular Identity
Ecabet
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID: 65781
Ecabet is a diterpenoid.
2D Structure
Properties
C20H28O5S
Molecular Formula
380.50
Molecular Weight
g/mol
380.1657
Exact Mass
Da
4.3
XLogP
Drug-like (Lipinski: < 5)
100
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
666
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)S(=O)(=O)OIsomeric SMILES
SMILES: CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)OSynonyms(20)
Ecabet33159-27-2Ecabetum12-sulfodehydroabietic acidDTXSID70468812K02669KWPDTXCID5026881(1R,4AS,10AR)-1,4A-DIMETHYL-7-(PROPAN-2-YL)-6-SULFO-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-1-phenanthrenecarboxylic acid 6-sodium saltRefChem:136197Ecabet [INN](1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acidEcabet (INN)13-Isopropyl-12-sulfopodocarpa-8,11,13-trien-15-oic acidC20H28O5S
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ecabet
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