Tpi-1020
[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate
Molecular Identity
Tpi-1020
[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate
PubChem CID: 9830329
2D Structure
Properties
C33H39NO10
Molecular Formula
609.70
Molecular Weight
g/mol
609.2574
Exact Mass
Da
4.8
XLogP
Drug-like (Lipinski: < 5)
154
TPSA
May have limited oral absorption
1
H-Bond Donors
10
H-Bond Acceptors
1250
Complexity
SMILES
Canonical SMILES
SMILES: CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)COC(=O)C6=CC=C(C=C6)CO[N+](=O)[O-])C)O)CIsomeric SMILES
SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)COC(=O)C6=CC=C(C=C6)CO[N+](=O)[O-])C)O)CSynonyms(16)
NCX 1020NCX-1020TPI-1020DS73SAB4FB571186-52-2RefChem:933230NCX1020TPI1020TPI 1020orb2815096CHEMBL6068528SCHEMBL13875471PD161168T202615(11beta,16alpha)-16,17-[Butylidenebis(oxy)]-11-hydroxy-21-[[4-[(nitrooxy)methyl]benzoyl]oxy]pregna-1,4-diene-3,20-dione
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Tpi-1020
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