(8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine

C58H65NO — CID 168805189

IUPAC(8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine
SMILESC1=CC2C3=C(CC[C@H]2C=C1)CC(N(C1=CCC(C2=CC4C5=C(OC4C=C2)C(C2CC=CCC2)=CCC5)CC1)C1C=C[C@H](c2cc4c(c5c2C=CCC5)CCC=C4)CC1)CC3
InChIInChI=1S/C58H65NO/c1-2-11-39(12-3-1)51-19-10-20-54-56-36-42(27-34-57(56)60-58(51)54)38-23-28-45(29-24-38)59(47-32-33-50-44(35-47)22-21-40-13-4-6-15-48(40)50)46-30-25-41(26-31-46)55-37-43-14-5-7-16-49(43)52-17-8-9-18-53(52)55/h1-2,4-6,9,13-15,18-19,25,27-28,30,34,36-41,46-48,56-57H,3,7-8,10-12,16-17,20-24,26,29,31-33,35H2/t38?,39?,40-,41+,46?,47?,48?,56?,57?/m1/s1
InChIKeyGTUOVLSFYSKWJG-LKLFCFEQSA-N
MW792.16 g/mol
LogP14.24
Rot. Bonds6

About (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine

(8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine (PubChem CID 168805189) has the molecular formula C58H65NO and a molecular weight of 792.16 g/mol. Its IUPAC name is (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine.

Molecular Properties

Compound Name(8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine
PubChem CID168805189
Molecular FormulaC58H65NO
Molecular Weight792.16 g/mol
Exact Mass791.51
IUPAC Name(8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine
SMILESC1=CC2C3=C(CC[C@H]2C=C1)CC(N(C1=CCC(C2=CC4C5=C(OC4C=C2)C(C2CC=CCC2)=CCC5)CC1)C1C=C[C@H](c2cc4c(c5c2C=CCC5)CCC=C4)CC1)CC3
InChIInChI=1S/C58H65NO/c1-2-11-39(12-3-1)51-19-10-20-54-56-36-42(27-34-57(56)60-58(51)54)38-23-28-45(29-24-38)59(47-32-33-50-44(35-47)22-21-40-13-4-6-15-48(40)50)46-30-25-41(26-31-46)55-37-43-14-5-7-16-49(43)52-17-8-9-18-53(52)55/h1-2,4-6,9,13-15,18-19,25,27-28,30,34,36-41,46-48,56-57H,3,7-8,10-12,16-17,20-24,26,29,31-33,35H2/t38?,39?,40-,41+,46?,47?,48?,56?,57?/m1/s1
InChIKeyGTUOVLSFYSKWJG-LKLFCFEQSA-N
XLogP14.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.16
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine with MolForge

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Related Compounds

N-[4-[4-[4-[(3-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-cyclohex-3-en-1-ylamino]cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-3-[(1S)-cyclohex-3-en-1-yl]-N-(2-methylcyclohexyl)aniline
CID 139493545
N-[4-[(5aS)-1,2,5a,9a-tetrahydrodibenzofuran-1-yl]cyclohexa-2,4-dien-1-yl]-N-[4-(6-phenyl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-4-(3,4,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-amine
CID 168805295
9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole
CID 138625926
3-(4-cyclohex-3-en-1-yl-6-methylcyclohexa-2,4-dien-1-yl)cyclopenten-1-amine
CID 163963558
9-cyclohexa-1,3-dien-1-yl-N-cyclohex-3-en-1-yl-N-[(1S)-4-[4-(N-(9-phenyl-1,4,4a,9a-tetrahydrocarbazol-3-yl)anilino)cyclohex-3-en-1-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrocarbazol-3-amine
CID 170003301
2-[10-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-1,2-dihydroanthracen-9-yl]-1,4,4a,9,10,11b-hexahydronaphtho[2,3-b][1]benzofuran
CID 155065348
N-[4-[4-(4-cyclohexa-2,4-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-(5,6-dihydronaphthalen-1-yl)-3,4,5,6-tetrahydrophenanthren-9-amine
CID 89298713
9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene
CID 123757413
3-(4,4a,5,6-tetrahydronaphthalen-2-yl)-1-methylpyrrolidine
CID 57226040
N-[4-(9-cyclohex-3-en-1-yl-5,6,7,8-tetrahydrocarbazol-3-yl)cyclohex-2-en-1-yl]-N-spiro[1,2,7,8-tetrahydrofluorene-9,9'-1,4,4a,5,6,7,8,9a-octahydrofluorene]-2'-yl-1,2,4a,9b-tetrahydrodibenzofuran-1-amine
CID 166957385
6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran
CID 155036722
6-(4,4a,5,6-tetrahydronaphthalen-2-yl)-1,9,10,10a-tetrahydrophenanthrene
CID 123367160

Frequently Asked Questions

What is the IUPAC name of (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine?
The IUPAC name of (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine (CID 168805189) is (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine.
What is the SMILES notation for (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine?
The canonical SMILES for (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine is C1=CC2C3=C(CC[C@H]2C=C1)CC(N(C1=CCC(C2=CC4C5=C(OC4C=C2)C(C2CC=CCC2)=CCC5)CC1)C1C=C[C@H](c2cc4c(c5c2C=CCC5)CCC=C4)CC1)CC3.
What is the InChIKey of (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine?
The InChIKey is GTUOVLSFYSKWJG-LKLFCFEQSA-N. The full InChI is InChI=1S/C58H65NO/c1-2-11-39(12-3-1)51-19-10-20-54-56-36-42(27-34-57(56)60-58(51)54)38-23-28-45(29-24-38)59(47-32-33-50-44(35-47)22-21-40-13-4-6-15-48(40)50)46-30-25-41(26-31-46)55-37-43-14-5-7-16-49(43)52-17-8-9-18-53(52)55/h1-2,4-6,9,13-15,18-19,25,27-28,30,34,36-41,46-48,56-57H,3,7-8,10-12,16-17,20-24,26,29,31-33,35H2/t38?,39?,40-,41+,46?,47?,48?,56?,57?/m1/s1.
What are the key properties of (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine?
(8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine has a molecular weight of 792.16 g/mol, XLogP of 14.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-N-[4-(6-cyclohex-3-en-1-yl-4a,8,9,9b-tetrahydrodibenzofuran-2-yl)cyclohexen-1-yl]-N-[(4R)-4-(3,4,5,6-tetrahydrophenanthren-9-yl)cyclohex-2-en-1-yl]-1,2,3,4,4b,8a,9,10-octahydrophenanthren-2-amine is sourced from PubChem (CID 168805189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).