ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate

C28H48N2O3 — CID 166106941

IUPACethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate
SMILESCC.CC.CC.COC=O.COc1cccc2[nH]c3c(c12)CCN1CC2CCCCC2CC31
InChIInChI=1S/C20H26N2O.C2H4O2.3C2H6/c1-23-18-8-4-7-16-19(18)15-9-10-22-12-14-6-3-2-5-13(14)11-17(22)20(15)21-16;1-4-2-3;3*1-2/h4,7-8,13-14,17,21H,2-3,5-6,9-12H2,1H3;2H,1H3;3*1-2H3
InChIKeyYWDUCRRTLLSQOJ-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.15
Rot. Bonds2

About ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate

ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate (PubChem CID 166106941) has the molecular formula C28H48N2O3 and a molecular weight of 460.70 g/mol. Its IUPAC name is ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate.

Molecular Properties

Compound Nameethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate
PubChem CID166106941
Molecular FormulaC28H48N2O3
Molecular Weight460.70 g/mol
Exact Mass460.37
IUPAC Nameethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate
SMILESCC.CC.CC.COC=O.COc1cccc2[nH]c3c(c12)CCN1CC2CCCCC2CC31
InChIInChI=1S/C20H26N2O.C2H4O2.3C2H6/c1-23-18-8-4-7-16-19(18)15-9-10-22-12-14-6-3-2-5-13(14)11-17(22)20(15)21-16;1-4-2-3;3*1-2/h4,7-8,13-14,17,21H,2-3,5-6,9-12H2,1H3;2H,1H3;3*1-2H3
InChIKeyYWDUCRRTLLSQOJ-UHFFFAOYSA-N
XLogP7.15
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate with MolForge

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Related Compounds

methyl (E)-3-methoxy-2-[(2S,3S)-8-methoxy-3-methyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]prop-2-enoate
CID 146389210
methyl (E)-2-[(2S,3S)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 146389208
methyl (Z)-2-[(2S,3R,12bR)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 171042957
methyl (E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 11741588
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3034396
[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]methanol
CID 139254427
methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate
CID 11091256
(1S,2S,3S)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-sulfonic acid
CID 163129964
methyl 2-(3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 78299246
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
21-methoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
CID 134157566

Frequently Asked Questions

What is the IUPAC name of ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate?
The IUPAC name of ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate (CID 166106941) is ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate.
What is the SMILES notation for ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate?
The canonical SMILES for ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate is CC.CC.CC.COC=O.COc1cccc2[nH]c3c(c12)CCN1CC2CCCCC2CC31.
What is the InChIKey of ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate?
The InChIKey is YWDUCRRTLLSQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O.C2H4O2.3C2H6/c1-23-18-8-4-7-16-19(18)15-9-10-22-12-14-6-3-2-5-13(14)11-17(22)20(15)21-16;1-4-2-3;3*1-2/h4,7-8,13-14,17,21H,2-3,5-6,9-12H2,1H3;2H,1H3;3*1-2H3.
What are the key properties of ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate?
ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate has a molecular weight of 460.70 g/mol, XLogP of 7.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban;methyl formate is sourced from PubChem (CID 166106941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).