[(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate

C47H66N2O6 — CID 139361508

IUPAC[(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate
SMILESCCCCCc1cc(OC(=O)CCN)c2c(c1)OC(C)(C)[C@@H]1CCC(CCC3(C)Oc4cc(CCCCC)cc(OC(=O)CN)c4[C@@H]4C=C(C)CC[C@H]43)=C[C@@H]21
InChIInChI=1S/C47H66N2O6/c1-7-9-11-13-32-25-38(52-42(50)20-22-48)45-35-24-31(16-18-36(35)46(4,5)54-40(45)27-32)19-21-47(6)37-17-15-30(3)23-34(37)44-39(53-43(51)29-49)26-33(14-12-10-8-2)28-41(44)55-47/h23-28,34-37H,7-22,29,48-49H2,1-6H3/t34-,35-,36-,37-,47?/m1/s1
InChIKeyASCKHNNLFSHCHL-ZJJSQPKXSA-N
MW755.05 g/mol
LogP9.93
Rot. Bonds16

About [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate

[(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate (PubChem CID 139361508) has the molecular formula C47H66N2O6 and a molecular weight of 755.05 g/mol. Its IUPAC name is [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate.

Molecular Properties

Compound Name[(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate
PubChem CID139361508
Molecular FormulaC47H66N2O6
Molecular Weight755.05 g/mol
Exact Mass754.49
IUPAC Name[(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate
SMILESCCCCCc1cc(OC(=O)CCN)c2c(c1)OC(C)(C)[C@@H]1CCC(CCC3(C)Oc4cc(CCCCC)cc(OC(=O)CN)c4[C@@H]4C=C(C)CC[C@H]43)=C[C@@H]21
InChIInChI=1S/C47H66N2O6/c1-7-9-11-13-32-25-38(52-42(50)20-22-48)45-35-24-31(16-18-36(35)46(4,5)54-40(45)27-32)19-21-47(6)37-17-15-30(3)23-34(37)44-39(53-43(51)29-49)26-33(14-12-10-8-2)28-41(44)55-47/h23-28,34-37H,7-22,29,48-49H2,1-6H3/t34-,35-,36-,37-,47?/m1/s1
InChIKeyASCKHNNLFSHCHL-ZJJSQPKXSA-N
XLogP9.93
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.05
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate with MolForge

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Related Compounds

[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
CID 143815453
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate
CID 159076031
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate
CID 89177707
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate
CID 143815458
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate
CID 46190762
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) 4-[4-(hydroxyamino)phenyl]butanoate
CID 163764756
[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate
CID 118198467
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 146691855
[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] piperazine-1-carboxylate
CID 165400449
[(6aS,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy-trimethylsilane
CID 91746625
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] hydrogen phosphate
CID 171720295
[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate
CID 118620316

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate?
The IUPAC name of [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate (CID 139361508) is [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate.
What is the SMILES notation for [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate?
The canonical SMILES for [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate is CCCCCc1cc(OC(=O)CCN)c2c(c1)OC(C)(C)[C@@H]1CCC(CCC3(C)Oc4cc(CCCCC)cc(OC(=O)CN)c4[C@@H]4C=C(C)CC[C@H]43)=C[C@@H]21.
What is the InChIKey of [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate?
The InChIKey is ASCKHNNLFSHCHL-ZJJSQPKXSA-N. The full InChI is InChI=1S/C47H66N2O6/c1-7-9-11-13-32-25-38(52-42(50)20-22-48)45-35-24-31(16-18-36(35)46(4,5)54-40(45)27-32)19-21-47(6)37-17-15-30(3)23-34(37)44-39(53-43(51)29-49)26-33(14-12-10-8-2)28-41(44)55-47/h23-28,34-37H,7-22,29,48-49H2,1-6H3/t34-,35-,36-,37-,47?/m1/s1.
What are the key properties of [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate?
[(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate has a molecular weight of 755.05 g/mol, XLogP of 9.93, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate is sourced from PubChem (CID 139361508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).