bufalin - Compound Summary (CID 10061)
cardiotonic; powerful anesthetic and one of the active constituents of the Chinese drug ch'an su(senso); in Japan prepared from skin of Bufo bufo garfarizans; RN given refers to (3beta,5beta)-isomer
  Table of Contents
 Drug and Chemical Information: (Total:1)
 Properties Computed from Structure:
| Molecular Weight | 386.52436 [g/mol] | | Molecular Formula | C24H34O4 | | XLogP3 | 3.2 | | H-Bond Donor | 2 | | H-Bond Acceptor | 4 | | Rotatable Bond Count | 1 | | Exact Mass | 386.24571 | | MonoIsotopic Mass | 386.24571 | | Topological Polar Surface Area | 66.8 | | Heavy Atom Count | 28 | | Formal Charge | 0 | | Complexity | 741 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 6 | | Undefined Atom StereoCenter Count | 2 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 5-[(3S,5R,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7, 8,9,11,12,15,16, 17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
Isomeric SMILES: C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C) O
InChI: InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-
12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,
1-2H3/t16-,17+,18-,19?,20?,22+,23-,24+/m1/s1
InChIKey: QEEBRPGZBVVINN-ZXRSHIDQSA-N
Compound Information:
 Substance Information:
Substances: 5 Links
Category: [for same structure substances]
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| Compound ID | 10061 |
| | Molecular Weight | 386.52436 [g/mol] |
| | Molecular Formula | C24H34O4 |
| | XLogP3 | 3.2 |
| | H-Bond Donor | 2 |
| | H-Bond Acceptor | 4 |
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Literature
