12-Thiocalanolide B
Basic information
- CAS
183791-90-4- Standard SMILES
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3S- InChIKey
JLDHRKWONIFCQR-OABGYEMISA-N- Molecular formula
- C22H26O4S
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.15518048
Names & identifiers
- Preferred name
- 12-Thiocalanolide B
- IUPAC
- (16S,17S,18S)-10,10,16,17-tetramethyl-6-propyl-18-sulfanyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
- English name
- 12-Thiocalanolide B
- Molecular formula
- C22H26O4S
- Molecular weight
- 386.50444
Names & synonyms
12-Thiocalanolide B183791-90-4DTXSID701714782H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 11,12-dihydro-12-mercapto-6,6,10,11-tetramethyl-4-propyl-, (10S-(10alpha,11beta,12beta))-(16S,17S,18S)-10,10,16,17-tetramethyl-6-propyl-18-sulfanyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one(16S,17S,18S)-10,10,16,17-tetramethyl-6-propyl-18-sulfanyl-3,9,15-trioxatetracyclo(12.4.0.02,7.08,13)octadeca-1(14),2(7),5,8(13),11-pentaen-4-oneRefChem:78296DTXCID1093969NSC692291CHEMBL345100tetramethyl-propyl-sulfanyl-[?]oneNSC-692291
Show more names
PubChem ID: 463382
(10S,11S,12S)-6,6,10,11-Tetramethyl-4-propyl-12-sulfanyl-11,12-dihydro-2H,6H,10H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, 11,12-dihydro-12-mercapto-6,6,10,11-tetramethyl-4-propyl-, [10S-(10.alpha.,11.beta.,12.beta.)]-
Database identifiers
- CAS
183791-90-4- PubChem CID
- 463382
- DTXSID
DTXSID70171478- ChEMBL
CHEMBL345100- Nikkaji
- J790.894F
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 669
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Compound notes
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