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Dihydroergocryptine

CAT: 0926-FD181035-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FD181035-05Size:25 mg
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CAS Number
25447-66-9
Smiles
CC (C) CC1C (=O) N2CCCC2C3 (N1C (=O) C (O3) (C (C) C) NC (=O) C4CC5C (CC6=CNC7=CC=CC5=C67) N (C4) C) O
Molecular Formula
C32H43N5O5
Molecular Weight
577.7 g/mol
Controlled
No

Chemical Information

Dihydroergocryptine

Dihydro-alpha-ergocryptine is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It is functionally related to an alpha-ergocryptine. It derives from a hydride of an ergotaman.

CAS Number25447-66-9
PubChem CID114948
IUPAC Name(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular FormulaC32H43N5O5
Molecular Weight577.7
XLogP3.1
Topological Polar Surface Area118
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity1130
SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O
InChI
InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1
InChIKey
PBUNVLRHZGSROC-VTIMJTGVSA-N
Chemical Structure
2D Structure
2D structure of Dihydroergocryptine
CAS: 25447-66-9
CID: 114948
Formula: C32H43N5O5
MW: 577.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight577.7
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass577.32641949
Monoisotopic Mass577.32641949
Topological Polar Surface Area118 Ų
Heavy Atom Count42
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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