ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate

C37H49ClFNO6 — CID 3305800

IUPACethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
SMILESCCOC(=O)N(CCCOC)CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C37H49ClFNO6/c1-5-46-35(43)40(19-8-20-45-4)24-37(44)18-16-31-28-15-13-26(21-27(41)14-12-25(2)9-7-17-36(31,37)3)22-29(28)34(42)23-30-32(38)10-6-11-33(30)39/h6,9-11,13,15,22,27,31,41,44H,5,7-8,12,14,16-21,23-24H2,1-4H3
InChIKeyKAJYHAMRUUZKPT-UHFFFAOYSA-N
MW658.25 g/mol
LogP7.44
Rot. Bonds10

About ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate

ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate (PubChem CID 3305800) has the molecular formula C37H49ClFNO6 and a molecular weight of 658.25 g/mol. Its IUPAC name is ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Nameethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
PubChem CID3305800
Molecular FormulaC37H49ClFNO6
Molecular Weight658.25 g/mol
Exact Mass657.32
IUPAC Nameethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
SMILESCCOC(=O)N(CCCOC)CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C37H49ClFNO6/c1-5-46-35(43)40(19-8-20-45-4)24-37(44)18-16-31-28-15-13-26(21-27(41)14-12-25(2)9-7-17-36(31,37)3)22-29(28)34(42)23-30-32(38)10-6-11-33(30)39/h6,9-11,13,15,22,27,31,41,44H,5,7-8,12,14,16-21,23-24H2,1-4H3
InChIKeyKAJYHAMRUUZKPT-UHFFFAOYSA-N
XLogP7.44
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.25
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
The IUPAC name of ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate (CID 3305800) is ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate.
What is the SMILES notation for ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
The canonical SMILES for ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate is CCOC(=O)N(CCCOC)CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
The InChIKey is KAJYHAMRUUZKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49ClFNO6/c1-5-46-35(43)40(19-8-20-45-4)24-37(44)18-16-31-28-15-13-26(21-27(41)14-12-25(2)9-7-17-36(31,37)3)22-29(28)34(42)23-30-32(38)10-6-11-33(30)39/h6,9-11,13,15,22,27,31,41,44H,5,7-8,12,14,16-21,23-24H2,1-4H3.
What are the key properties of ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate has a molecular weight of 658.25 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 3305800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).