B12
4-[(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2lambda6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
Molecular Identity
B12
4-[(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2lambda6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID: 134816264
2D Structure
Properties
C43H66N2O4S
Molecular Formula
707.10
Molecular Weight
g/mol
706.4743
Exact Mass
Da
7.4
XLogP
Above Lipinski threshold
95.1
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
1430
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(3)
B12SCHEMBL209574614-[(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2$l^{6}-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-1-isopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
Data from PubChem (NCBI)
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