[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate

C48H61ClFNO5 — CID 6728092

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccccc2)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
InChIInChI=1S/C48H61ClFNO5/c1-31(2)37-20-17-33(4)25-45(37)56-46(54)51(29-34-12-7-6-8-13-34)30-48(55)24-22-41-38-21-18-35(26-36(52)19-16-32(3)11-10-23-47(41,48)5)27-39(38)44(53)28-40-42(49)14-9-15-43(40)50/h6-9,11-15,18,21,27,31,33,36-37,41,45,52,55H,10,16-17,19-20,22-26,28-30H2,1-5H3/t33-,36-,37+,41-,45-,47-,48+/m0/s1
InChIKeyFALNWBITYHFWSQ-FHVJCILFSA-N
MW786.47 g/mol
LogP11.04
Rot. Bonds9

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate (PubChem CID 6728092) has the molecular formula C48H61ClFNO5 and a molecular weight of 786.47 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate
PubChem CID6728092
Molecular FormulaC48H61ClFNO5
Molecular Weight786.47 g/mol
Exact Mass785.42
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccccc2)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
InChIInChI=1S/C48H61ClFNO5/c1-31(2)37-20-17-33(4)25-45(37)56-46(54)51(29-34-12-7-6-8-13-34)30-48(55)24-22-41-38-21-18-35(26-36(52)19-16-32(3)11-10-23-47(41,48)5)27-39(38)44(53)28-40-42(49)14-9-15-43(40)50/h6-9,11-15,18,21,27,31,33,36-37,41,45,52,55H,10,16-17,19-20,22-26,28-30H2,1-5H3/t33-,36-,37+,41-,45-,47-,48+/m0/s1
InChIKeyFALNWBITYHFWSQ-FHVJCILFSA-N
XLogP11.04
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.47
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate (CID 6728092) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(Cc2ccccc2)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate?
The InChIKey is FALNWBITYHFWSQ-FHVJCILFSA-N. The full InChI is InChI=1S/C48H61ClFNO5/c1-31(2)37-20-17-33(4)25-45(37)56-46(54)51(29-34-12-7-6-8-13-34)30-48(55)24-22-41-38-21-18-35(26-36(52)19-16-32(3)11-10-23-47(41,48)5)27-39(38)44(53)28-40-42(49)14-9-15-43(40)50/h6-9,11-15,18,21,27,31,33,36-37,41,45,52,55H,10,16-17,19-20,22-26,28-30H2,1-5H3/t33-,36-,37+,41-,45-,47-,48+/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate has a molecular weight of 786.47 g/mol, XLogP of 11.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-benzyl-N-[[(2S,5S,6S,13S)-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]carbamate is sourced from PubChem (CID 6728092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).