(4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene

C41H58 — CID 143566439

IUPAC(4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
SMILESCCC(CC)c1cc(C2CCCCC2)cc(C2C3CCCCC3C(C3CCCc4ccccc43)[C@H]3CCCCC23)c1
InChIInChI=1S/C41H58/c1-3-28(4-2)31-25-32(29-15-6-5-7-16-29)27-33(26-31)40-36-20-10-12-22-38(36)41(39-23-13-11-21-37(39)40)35-24-14-18-30-17-8-9-19-34(30)35/h8-9,17,19,25-29,35-41H,3-7,10-16,18,20-24H2,1-2H3/t35?,36?,37?,38-,39?,40?,41?/m0/s1
InChIKeyFUDPYZZRDYZNMW-RRXGZDKESA-N
MW550.92 g/mol
LogP12.08
Rot. Bonds6

About (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene

(4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene (PubChem CID 143566439) has the molecular formula C41H58 and a molecular weight of 550.92 g/mol. Its IUPAC name is (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene.

Molecular Properties

Compound Name(4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
PubChem CID143566439
Molecular FormulaC41H58
Molecular Weight550.92 g/mol
Exact Mass550.45
IUPAC Name(4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
SMILESCCC(CC)c1cc(C2CCCCC2)cc(C2C3CCCCC3C(C3CCCc4ccccc43)[C@H]3CCCCC23)c1
InChIInChI=1S/C41H58/c1-3-28(4-2)31-25-32(29-15-6-5-7-16-29)27-33(26-31)40-36-20-10-12-22-38(36)41(39-23-13-11-21-37(39)40)35-24-14-18-30-17-8-9-19-34(30)35/h8-9,17,19,25-29,35-41H,3-7,10-16,18,20-24H2,1-2H3/t35?,36?,37?,38-,39?,40?,41?/m0/s1
InChIKeyFUDPYZZRDYZNMW-RRXGZDKESA-N
XLogP12.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.92
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene with MolForge

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Related Compounds

1-cyclohexyl-3-hexan-3-yl-5-methylbenzene
CID 143194655
1-cyclopentyl-1,2,3,4-tetrahydronaphthalene;pentane
CID 158506578
(5R)-5,6,7,8,9,10-hexahydrobenzo[8]annulen-5-ol
CID 130614926
1,2,3,4-tetrahydronaphthalen-1-ol
CID 10723
2-(1,2,3,4-tetrahydronaphthalen-1-yl)azepane
CID 55111676
1-(3-cyclohexylphenyl)propan-1-ol
CID 178189134
1-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 123892030
ethane;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 144539733
1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)pentan-3-ol
CID 113262793
1-chloro-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pentan-3-amine
CID 113496280
1-cyclohex-2-en-1-yl-1,2,3,4-tetrahydronaphthalene
CID 123727569
1,2,3,4-tetrahydronaphthalen-1-yliminomethyl N-(1,2,3,4-tetrahydronaphthalen-1-yl)methanimidate
CID 163644776

Frequently Asked Questions

What is the IUPAC name of (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The IUPAC name of (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene (CID 143566439) is (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene.
What is the SMILES notation for (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The canonical SMILES for (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene is CCC(CC)c1cc(C2CCCCC2)cc(C2C3CCCCC3C(C3CCCc4ccccc43)[C@H]3CCCCC23)c1.
What is the InChIKey of (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The InChIKey is FUDPYZZRDYZNMW-RRXGZDKESA-N. The full InChI is InChI=1S/C41H58/c1-3-28(4-2)31-25-32(29-15-6-5-7-16-29)27-33(26-31)40-36-20-10-12-22-38(36)41(39-23-13-11-21-37(39)40)35-24-14-18-30-17-8-9-19-34(30)35/h8-9,17,19,25-29,35-41H,3-7,10-16,18,20-24H2,1-2H3/t35?,36?,37?,38-,39?,40?,41?/m0/s1.
What are the key properties of (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
(4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene has a molecular weight of 550.92 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-9-(3-cyclohexyl-5-pentan-3-ylphenyl)-10-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene is sourced from PubChem (CID 143566439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).