(3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate

C24H31N2O6- — CID 142827862

IUPAC(3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate
SMILESCC(=O)N(C)CC[C@]12c3ccccc3N(C(C)=O)[C@H]1[C@@H]1CO[C@H](C)[C@H](C(=O)[O-])[C@@H]1CC2O
InChIInChI=1S/C24H32N2O6/c1-13-21(23(30)31)16-11-20(29)24(9-10-25(4)14(2)27)18-7-5-6-8-19(18)26(15(3)28)22(24)17(16)12-32-13/h5-8,13,16-17,20-22,29H,9-12H2,1-4H3,(H,30,31)/p-1/t13-,16-,17-,20?,21+,22+,24-/m1/s1
InChIKeyMNIFOLHLDSVADJ-NSCGKOHLSA-M
MW443.52 g/mol
LogP0.31
Rot. Bonds4

About (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate

(3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate (PubChem CID 142827862) has the molecular formula C24H31N2O6- and a molecular weight of 443.52 g/mol. Its IUPAC name is (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate.

Molecular Properties

Compound Name(3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate
PubChem CID142827862
Molecular FormulaC24H31N2O6-
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name(3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate
SMILESCC(=O)N(C)CC[C@]12c3ccccc3N(C(C)=O)[C@H]1[C@@H]1CO[C@H](C)[C@H](C(=O)[O-])[C@@H]1CC2O
InChIInChI=1S/C24H32N2O6/c1-13-21(23(30)31)16-11-20(29)24(9-10-25(4)14(2)27)18-7-5-6-8-19(18)26(15(3)28)22(24)17(16)12-32-13/h5-8,13,16-17,20-22,29H,9-12H2,1-4H3,(H,30,31)/p-1/t13-,16-,17-,20?,21+,22+,24-/m1/s1
InChIKeyMNIFOLHLDSVADJ-NSCGKOHLSA-M
XLogP0.31
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate?
The IUPAC name of (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate (CID 142827862) is (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate.
What is the SMILES notation for (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate?
The canonical SMILES for (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate is CC(=O)N(C)CC[C@]12c3ccccc3N(C(C)=O)[C@H]1[C@@H]1CO[C@H](C)[C@H](C(=O)[O-])[C@@H]1CC2O.
What is the InChIKey of (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate?
The InChIKey is MNIFOLHLDSVADJ-NSCGKOHLSA-M. The full InChI is InChI=1S/C24H32N2O6/c1-13-21(23(30)31)16-11-20(29)24(9-10-25(4)14(2)27)18-7-5-6-8-19(18)26(15(3)28)22(24)17(16)12-32-13/h5-8,13,16-17,20-22,29H,9-12H2,1-4H3,(H,30,31)/p-1/t13-,16-,17-,20?,21+,22+,24-/m1/s1.
What are the key properties of (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate?
(3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aR,6aS,11aS,11bR)-11-acetyl-6a-[2-[acetyl(methyl)amino]ethyl]-6-hydroxy-3-methyl-1,3,4,4a,5,6,11a,11b-octahydropyrano[3,4-a]carbazole-4-carboxylate is sourced from PubChem (CID 142827862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).