Pentanoic acid, 2-hydroxy-3-methyl-, (4aS,7aS,8aR,9R,9aR,10S,12aS,13aR,13bR,13cR)-10-(3-furanyl)hexadecahydro-12a-hydroxy-4a,9a,13b-trimethyl-13-methylene-2,6,12-trioxo-2H,6H-cyclopenta(f)pyrano(4',3':6,7)oxepino(4,5-b)benzofuran-9-yl ester, (2R,3R)-
Basic information
- CAS
70266-36-3- Standard SMILES
C=C1[C@@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC(=O)C(O)[C@H](C)CC)[C@@]2(C)C(c3ccoc3)CC(=O)[C@]12O- InChIKey
WQTDOKKJTKGBTA-BTQFQRCOSA-N- Molecular formula
- C32H40O11
- Average molar mass
- 600.7 g/mol
- Monoisotopic mass
- 600.25706209
Names & identifiers
- Preferred name
- Pentanoic acid, 2-hydroxy-3-methyl-, (4aS,7aS,8aR,9R,9aR,10S,12aS,13aR,13bR,13cR)-10-(3-furanyl)hexadecahydro-12a-hydroxy-4a,9a,13b-trimethyl-13-methylene-2,6,12-trioxo-2H,6H-cyclopenta(f)pyrano(4',3':6,7)oxepino(4,5-b)benzofuran-9-yl ester, (2R,3R)-
- IUPAC
- [(1R,2R,4S,8R,9R,10R,12S,16S,21R)-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-5,14,19-trioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (3R)-2-hydroxy-3-methylpentanoate
Names & synonyms
70266-36-3Rohituka 3Pentanoic acid, 2-hydroxy-3-methyl-, (4aS,7aS,8aR,9R,9aR,10S,12aS,13aR,13bR,13cR)-10-(3-furanyl)hexadecahydro-12a-hydroxy-4a,9a,13b-trimethyl-13-methylene-2,6,12-trioxo-2H,6H-cyclopenta(f)pyrano(4',3':6,7)oxepino(4,5-b)benzofuran-9-yl ester, (2R,3R)-DTXSID10990483(4aS,7aS,8aR,9R,9aR,12aS,13aR,13bR,13cR)-10-(Furan-3-yl)-12a-hydroxy-4a,9a,13b-trimethyl-13-methylidene-2,6,12-trioxohexadecahydro-2H,6H-indeno[5',6':4,5]furo[3,2-d]pyrano[3,4-b]oxepin-9-yl (3R)-2-hydroxy-3-methylpentanoate10-(Furan-3-yl)-12a-hydroxy-4a,9a,13b-trimethyl-13-methylidene-2,6,12-trioxohexadecahydro-2H,6H-indeno[5',6':4,5]furo[3,2-d]pyrano[3,4-b]oxepin-9-yl 2-hydroxy-3-methylpentanoate
Database identifiers
- CAS
70266-36-3- PubChem CID
- 153247
- DTXSID
DTXSID10990483
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,250
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