methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

C25H34N2O6 — CID 143060878

IUPACmethyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESC/C=C\[C@]1(CC)C2NCCC23c2ccc(OC)cc2N(C)C3[C@@](O)(C(=O)OC)C1OC(C)=O
InChIInChI=1S/C25H34N2O6/c1-7-11-23(8-2)19-24(12-13-26-19)17-10-9-16(31-5)14-18(17)27(4)20(24)25(30,22(29)32-6)21(23)33-15(3)28/h7,9-11,14,19-21,26,30H,8,12-13H2,1-6H3/b11-7-/t19?,20?,21?,23-,24?,25+/m1/s1
InChIKeyYFGZPVCTKCSCQY-QWHHAWNESA-N
MW458.56 g/mol
LogP1.94
Rot. Bonds5

About methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate

methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (PubChem CID 143060878) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
PubChem CID143060878
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Namemethyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
SMILESC/C=C\[C@]1(CC)C2NCCC23c2ccc(OC)cc2N(C)C3[C@@](O)(C(=O)OC)C1OC(C)=O
InChIInChI=1S/C25H34N2O6/c1-7-11-23(8-2)19-24(12-13-26-19)17-10-9-16(31-5)14-18(17)27(4)20(24)25(30,22(29)32-6)21(23)33-15(3)28/h7,9-11,14,19-21,26,30H,8,12-13H2,1-6H3/b11-7-/t19?,20?,21?,23-,24?,25+/m1/s1
InChIKeyYFGZPVCTKCSCQY-QWHHAWNESA-N
XLogP1.94
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The IUPAC name of methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate (CID 143060878) is methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate.
What is the SMILES notation for methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The canonical SMILES for methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is C/C=C\[C@]1(CC)C2NCCC23c2ccc(OC)cc2N(C)C3[C@@](O)(C(=O)OC)C1OC(C)=O.
What is the InChIKey of methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
The InChIKey is YFGZPVCTKCSCQY-QWHHAWNESA-N. The full InChI is InChI=1S/C25H34N2O6/c1-7-11-23(8-2)19-24(12-13-26-19)17-10-9-16(31-5)14-18(17)27(4)20(24)25(30,22(29)32-6)21(23)33-15(3)28/h7,9-11,14,19-21,26,30H,8,12-13H2,1-6H3/b11-7-/t19?,20?,21?,23-,24?,25+/m1/s1.
What are the key properties of methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate?
methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6S)-5-acetyloxy-4-ethyl-6-hydroxy-9-methoxy-7-methyl-4-[(Z)-prop-1-enyl]-1,2,3,3a,5,6a-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate is sourced from PubChem (CID 143060878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).