Beta ergocryptine

C₃₂H₄₁N₅O₅ — CID 15586930

About Beta ergocryptine

Beta ergocryptine (PubChem CID 15586930) has the molecular formula C₃₂H₄₁N₅O₅ and a molecular weight of 575.71 g/mol. Its IUPAC name is (6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: Beta ergocryptine
• PubChem CID: 15586930
• Molecular Formula: C₃₂H₄₁N₅O₅
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.31
• IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
• SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
• InChI: InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1
• InChIKey: YYWXOXLDOMRDHW-SDMXVIBFSA-N
• XLogP: 2.43
• TPSA: 118.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Beta ergocryptine?

The IUPAC name of Beta ergocryptine (CID 15586930) is (6aR,9R)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-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-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

What is the SMILES notation for Beta ergocryptine?

The canonical SMILES for Beta ergocryptine is CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.

What is the InChIKey of Beta ergocryptine?

The InChIKey is YYWXOXLDOMRDHW-SDMXVIBFSA-N. The full InChI is InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20+,24+,25-,27-,31+,32-/m0/s1.

What are the key properties of Beta ergocryptine?

Beta ergocryptine has a molecular weight of 575.71 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Beta ergocryptine is sourced from PubChem (CID 15586930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15586930 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3183 — approved-drug record (CC BY-SA 4.0)

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