[(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate
Basic information
- CAS
89043-18-5- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)NCC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)COc1ccc(N(CCCl)CCCl)cc1- InChIKey
DXVAGWWNINMAJN-AXOMYGEFSA-N- Molecular formula
- C31H42Cl2N2O4
- Average molar mass
- 577.6 g/mol
- Monoisotopic mass
- 576.2521632
Names & identifiers
- Preferred name
- [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate
- IUPAC
- [(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate
Names & synonyms
89043-18-5NSC-6204803-Aza-A-homoandrost-4a-en-4-one, 17-(((4-(bis(2-chloroethyl)amino)phenoxy)acetyl)oxy)-, (17beta)-3-Aza-A-homoandrost-4a-en-4-one, 17-[[[4-[bis(2-chloroethyl)amino]phenoxy]acetyl]oxy]-, (17beta)-NSC 620480[(1S,3aS,3bR,10aR,10bS,12aS)-10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetateRJ92QTY3CHDAL-10DTXSID00100862517-Hydroxy-3-aza-A-homo-4-androsten-4-one-4-N,N-bis(2-chloroethyl)aminophenoxyacetate17beta-Hydroxy-3-aza-A-homo-4alpha-androsten-4-one-p-bis(2-chloroethyl)aminophenoxyacetate(4-(BIS(2-CHLOROETHYL)AMINO)PHENOXY)-, (5AR,5BS,7AS,8S,10AS,10BR)-2,3,4,5,5A,5B,6,7,7A,8,9,10,10A,10B,11,12-HEXADECAHYDRO-5A,7A-DIMETHYL-2-OXOCYCLOPENTA(5,6)NAPHTH(1,2-D)AZEPIN-8-YL ESTER,ACETIC ACID
Show more names
(5aR,5bS,7aS,8S,10aS,10bR)-2-Hydroxy-5a,7a-dimethyl-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-8-yl {4-[bis(2-chloroethyl)amino]phenoxy}acetate2-Hydroxy-5a,7a-dimethyl-4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-tetradecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-8-yl {4-[bis(2-chloroethyl)amino]phenoxy}acetateAcetic acid, [4-[bis(2-chloroethyl)amino]phenoxy]-, (5aR,5bS,7aS,8S,10aS,10bR)-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydro-5a,7a-dimethyl-2-oxocyclopenta[5,6]naphth[1,2-d]azepin-8-yl ester
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 67.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 916
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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