Pendolmycin
Basic information
- CAS
119375-01-8- Standard SMILES
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C- InChIKey
JPJWIAYMFHOJRY-YWZLYKJASA-N- Molecular formula
- C22H31N3O2
- Average molar mass
- 369.5 g/mol
- Monoisotopic mass
- 369.24162724
Overview
Pendolmycin is a member of indoles. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Pendolmycin
- IUPAC
- (10S,13S)-13-(hydroxymethyl)-9-methyl-5-(2-methylbut-3-en-2-yl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
Names & synonyms
PendolmycinDTXSID10152428(10S,13S)-13-(hydroxymethyl)-9-methyl-5-(2-methylbut-3-en-2-yl)-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 9-(1,1-dimethyl-2-propenyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S-(2R*,5R*))-(10S,13S)-13-(hydroxymethyl)-9-methyl-5-(2-methylbut-3-en-2-yl)-10-propan-2-yl-3,9,12-triazatricyclo(6.6.1.04,15)pentadeca-1,4,6,8(15)-tetraen-11-oneRefChem:170770DTXCID1074919119375-01-8CCRIS 4043CHEMBL519751CHEBI:69600Q27137942
Show more names
(2S,5S)-5-(Hydroxymethyl)-1-methyl-9-(2-methylbut-3-en-2-yl)-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
Database identifiers
- CAS
119375-01-8- PubChem CID
- 154206
- DTXSID
DTXSID10152428
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 562
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Related reactions
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Compound notes
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