[(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate

C40H46N2O6 — CID 174196514

IUPAC[(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate
SMILESCCCCNc1ccc(C(=O)O[C@H]2[C@@H](OC(=O)c3ccc(C(N)CCC)cc3)[C@]3(OC)c4ccccc4[C@@]2(OC)C2C=CC=CC23)cc1
InChIInChI=1S/C40H46N2O6/c1-5-7-25-42-29-23-21-28(22-24-29)38(44)48-36-35(47-37(43)27-19-17-26(18-20-27)34(41)12-6-2)39(45-3)30-13-8-10-15-32(30)40(36,46-4)33-16-11-9-14-31(33)39/h8-11,13-24,30,32,34-36,42H,5-7,12,25,41H2,1-4H3/t30?,32?,34?,35-,36+,39-,40+/m1/s1
InChIKeyXXEKZRHJZFAPPV-UERRSVBRSA-N
MW650.82 g/mol
LogP7.22
Rot. Bonds13

About [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate

[(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate (PubChem CID 174196514) has the molecular formula C40H46N2O6 and a molecular weight of 650.82 g/mol. Its IUPAC name is [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate.

Molecular Properties

Compound Name[(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate
PubChem CID174196514
Molecular FormulaC40H46N2O6
Molecular Weight650.82 g/mol
Exact Mass650.34
IUPAC Name[(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate
SMILESCCCCNc1ccc(C(=O)O[C@H]2[C@@H](OC(=O)c3ccc(C(N)CCC)cc3)[C@]3(OC)c4ccccc4[C@@]2(OC)C2C=CC=CC23)cc1
InChIInChI=1S/C40H46N2O6/c1-5-7-25-42-29-23-21-28(22-24-29)38(44)48-36-35(47-37(43)27-19-17-26(18-20-27)34(41)12-6-2)39(45-3)30-13-8-10-15-32(30)40(36,46-4)33-16-11-9-14-31(33)39/h8-11,13-24,30,32,34-36,42H,5-7,12,25,41H2,1-4H3/t30?,32?,34?,35-,36+,39-,40+/m1/s1
InChIKeyXXEKZRHJZFAPPV-UERRSVBRSA-N
XLogP7.22
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate?
The IUPAC name of [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate (CID 174196514) is [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate.
What is the SMILES notation for [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate?
The canonical SMILES for [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate is CCCCNc1ccc(C(=O)O[C@H]2[C@@H](OC(=O)c3ccc(C(N)CCC)cc3)[C@]3(OC)c4ccccc4[C@@]2(OC)C2C=CC=CC23)cc1.
What is the InChIKey of [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate?
The InChIKey is XXEKZRHJZFAPPV-UERRSVBRSA-N. The full InChI is InChI=1S/C40H46N2O6/c1-5-7-25-42-29-23-21-28(22-24-29)38(44)48-36-35(47-37(43)27-19-17-26(18-20-27)34(41)12-6-2)39(45-3)30-13-8-10-15-32(30)40(36,46-4)33-16-11-9-14-31(33)39/h8-11,13-24,30,32,34-36,42H,5-7,12,25,41H2,1-4H3/t30?,32?,34?,35-,36+,39-,40+/m1/s1.
What are the key properties of [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate?
[(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate has a molecular weight of 650.82 g/mol, XLogP of 7.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate is sourced from PubChem (CID 174196514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).