1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C48H74N2O4 — CID 140888554

IUPAC1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CC(C2CCC(N3CCC(=O)C4CCCCC43)CC2)OC2CCC(C3CCC(N4C5CCCCC5C5CC6C(CC54)OC4CCCCC46)CC3)CC12
InChIInChI=1S/C48H74N2O4/c51-43-23-24-49(40-10-4-2-9-36(40)43)32-18-15-30(16-19-32)47-28-44(52)39-25-31(17-22-46(39)53-47)29-13-20-33(21-14-29)50-41-11-5-1-7-34(41)37-26-38-35-8-3-6-12-45(35)54-48(38)27-42(37)50/h29-42,45-48H,1-28H2
InChIKeyCTDIOQCFZULQRH-UHFFFAOYSA-N
MW743.13 g/mol
LogP9.31
Rot. Bonds4

About 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 140888554) has the molecular formula C48H74N2O4 and a molecular weight of 743.13 g/mol. Its IUPAC name is 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID140888554
Molecular FormulaC48H74N2O4
Molecular Weight743.13 g/mol
Exact Mass742.56
IUPAC Name1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CC(C2CCC(N3CCC(=O)C4CCCCC43)CC2)OC2CCC(C3CCC(N4C5CCCCC5C5CC6C(CC54)OC4CCCCC46)CC3)CC12
InChIInChI=1S/C48H74N2O4/c51-43-23-24-49(40-10-4-2-9-36(40)43)32-18-15-30(16-19-32)47-28-44(52)39-25-31(17-22-46(39)53-47)29-13-20-33(21-14-29)50-41-11-5-1-7-34(41)37-26-38-35-8-3-6-12-45(35)54-48(38)27-42(37)50/h29-42,45-48H,1-28H2
InChIKeyCTDIOQCFZULQRH-UHFFFAOYSA-N
XLogP9.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.13
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 140888554) is 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is O=C1CC(C2CCC(N3CCC(=O)C4CCCCC43)CC2)OC2CCC(C3CCC(N4C5CCCCC5C5CC6C(CC54)OC4CCCCC46)CC3)CC12.
What is the InChIKey of 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is CTDIOQCFZULQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N2O4/c51-43-23-24-49(40-10-4-2-9-36(40)43)32-18-15-30(16-19-32)47-28-44(52)39-25-31(17-22-46(39)53-47)29-13-20-33(21-14-29)50-41-11-5-1-7-34(41)37-26-38-35-8-3-6-12-45(35)54-48(38)27-42(37)50/h29-42,45-48H,1-28H2.
What are the key properties of 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 743.13 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[4-(1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydro-[1]benzofuro[2,3-b]carbazol-7-yl)cyclohexyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 140888554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).