U 89678
Basic information
- CAS
157744-31-5- Standard SMILES
C[C@@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CN1CCNCC1c1cc(N2CCCC2)nc(N2CCCC2)n1- InChIKey
XJKDZKQCLJIYNZ-UVBXRMJNSA-N- Molecular formula
- C38H54N6O2
- Average molar mass
- 626.9 g/mol
- Monoisotopic mass
- 626.43082499
Overview
structure given in first source
Names & identifiers
- Preferred name
- U 89678
- IUPAC
- (5R,8S,10R,13S,14S,16R,17S)-17-[2-[2-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
157744-31-5U 89678U-89678RefChem:192830(5R,8S,10R,13S,14S,16R,17S)-17-[2-[2-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-oneDTXSID20935784Pregna-1,9(11)-diene-3,20-dione, 21-(4-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl)-16-methyl-, (5beta,16alpha)-U8967821-{2-[2,6-Di(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-16-methylpregna-1,9(11)-diene-3,20-dione21-{2-[2,6-Di(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-16alpha-methyl-5beta-pregna-1,9(11)-diene-3,20-dione
Database identifiers
- CAS
157744-31-5- PubChem CID
- 178000
- DTXSID
DTXSID20935784
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,240
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Related reactions
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Compound notes
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