Basic information
- CAS
14000-43-2- Standard SMILES
CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C- InChIKey
JNLRDLXILRYUQT-RCBUNWFXSA-N- Molecular formula
- C30H36N2O3
- Average molar mass
- 472.6 g/mol
- Monoisotopic mass
- 472.27259301
Overview
NSC80997 is an organic molecular entity.
Names & identifiers
- Preferred name
- 1-[(1r,2r,3As,3bs,10ar,10bs,11s,12as)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]ethanone
- IUPAC
- 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]ethanone
Names & synonyms
14000-43-2NSC809971-[(1r,2r,3as,3bs,10ar,10bs,11s,12as)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]ethanoneCHEMBL4296856DTXSID20292223CHEBI:232988NSC-809971-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]ethan-1-one2,3'-Pyrazolo)pregna-4,6-dien-20-one, 11.beta.,17-dihydroxy-6,16.alpha.-dimethyl-2'-phenyl-Ketone, 1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydro-1, 11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenylcyclopenta[7, 8]phenanthro[2,3-c]pyrazol-1-yl methylKetone,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydro-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenylcyclopenta[7,8]phenanthro[2,3-c]pyrazol-1-yl methyl
Database identifiers
- CAS
14000-43-2- PubChem CID
- 255437
- DTXSID
DTXSID20292223- ChEMBL
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 969
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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