Basic information
- CAS
14410-98-1- Standard SMILES
CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C- InChIKey
SKWIGGSUCKQTMK-XDDOBYEYSA-N- Molecular formula
- C27H39NO2
- Average molar mass
- 409.6 g/mol
- Monoisotopic mass
- 409.29807949
Names & identifiers
- Preferred name
- Cyclopamine enone
- IUPAC
- (3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
Names & synonyms
Cyclopamine enone11-Deoxojervine-4-en-3-one14410-98-1Spiro(9H-benzo(a)fluorene-9,2'(3'H)-furo(3,2-b)pyridin)-3(1H)-one, 2,3'a,4',5,5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-hexadecahydro-3',6',10,11b-tetramethyl-DTXSID60162618RefChem:335813DTXCID60851096SAN4U6HM2SCHEMBL10117597(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-oneJervine, 4,5-didehydro-11-deoxo-3-deoxy-5,6-dihydro-3-oxo-(22S,23R)-17beta-4,5-Didehydro-5,6-dihydro-17,23-epoxyveratraman-3-one
Show more names
Veratraman-3-one, 4,5-didehydro-17,23-epoxy-5,6-dihydro-, (23beta)-(2'R,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-1,3'a,4',5,5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-Hexadecahydro-3',6',10,11b-tetramethylspiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-3(2H)-oneSpiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-3(2H)-one, 1,3'a,4',5,5',6,6',6a,6b,7,7',7'a,8,11,11a,11b-hexadecahydro-3',6',10,11b-tetramethyl-, (2'R,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 842
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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