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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide

C36H47ClFNO6S — CID 6727871

IUPACN-[[(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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)S(C)(=O)=O)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
InChIInChI=1S/C36H47ClFNO6S/c1-24-7-5-16-35(2)31(15-17-36(35,42)23-39(46(3,43)44)22-27-8-6-18-45-27)28-14-12-25(19-26(40)13-11-24)20-29(28)34(41)21-30-32(37)9-4-10-33(30)38/h4,7,9-10,12,14,20,26-27,31,40,42H,5-6,8,11,13,15-19,21-23H2,1-3H3/t26-,27+,31-,35-,36+/m0/s1
InChIKeyBFTNBVUUHBVXQN-CEDXYHEXSA-N
MW676.29 g/mol
LogP6.38
Rot. Bonds8

About 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide

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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide (PubChem CID 6727871) has the molecular formula C36H47ClFNO6S and a molecular weight of 676.29 g/mol. Its IUPAC name is 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
PubChem CID6727871
Molecular FormulaC36H47ClFNO6S
Molecular Weight676.29 g/mol
Exact Mass675.28
IUPAC NameN-[[(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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)S(C)(=O)=O)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
InChIInChI=1S/C36H47ClFNO6S/c1-24-7-5-16-35(2)31(15-17-36(35,42)23-39(46(3,43)44)22-27-8-6-18-45-27)28-14-12-25(19-26(40)13-11-24)20-29(28)34(41)21-30-32(37)9-4-10-33(30)38/h4,7,9-10,12,14,20,26-27,31,40,42H,5-6,8,11,13,15-19,21-23H2,1-3H3/t26-,27+,31-,35-,36+/m0/s1
InChIKeyBFTNBVUUHBVXQN-CEDXYHEXSA-N
XLogP6.38
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.29
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide?
The IUPAC name of 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide (CID 6727871) is 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(C[C@H]2CCCO2)S(C)(=O)=O)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)C[C@@H](O)CC1.
What is the InChIKey of 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide?
The InChIKey is BFTNBVUUHBVXQN-CEDXYHEXSA-N. The full InChI is InChI=1S/C36H47ClFNO6S/c1-24-7-5-16-35(2)31(15-17-36(35,42)23-39(46(3,43)44)22-27-8-6-18-45-27)28-14-12-25(19-26(40)13-11-24)20-29(28)34(41)21-30-32(37)9-4-10-33(30)38/h4,7,9-10,12,14,20,26-27,31,40,42H,5-6,8,11,13,15-19,21-23H2,1-3H3/t26-,27+,31-,35-,36+/m0/s1.
What are the key properties of 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide?
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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide has a molecular weight of 676.29 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 6727871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).