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-propylthiophene-2-sulfonamide

C37H45ClFNO5S2 — CID 6727274

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-propylthiophene-2-sulfonamide
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C37H45ClFNO5S2/c1-4-19-40(47(44,45)35-11-7-20-46-35)24-37(43)18-16-31-28-15-13-26(21-27(41)14-12-25(2)8-6-17-36(31,37)3)22-29(28)34(42)23-30-32(38)9-5-10-33(30)39/h5,7-11,13,15,20,22,27,31,41,43H,4,6,12,14,16-19,21,23-24H2,1-3H3/t27-,31-,36-,37+/m0/s1
InChIKeyCGXKWEYKBLORQR-IHSZVOJWSA-N
MW702.35 g/mol
LogP8.11
Rot. Bonds9

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-propylthiophene-2-sulfonamide

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-propylthiophene-2-sulfonamide (PubChem CID 6727274) has the molecular formula C37H45ClFNO5S2 and a molecular weight of 702.35 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-propylthiophene-2-sulfonamide.

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-propylthiophene-2-sulfonamide
PubChem CID6727274
Molecular FormulaC37H45ClFNO5S2
Molecular Weight702.35 g/mol
Exact Mass701.24
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-propylthiophene-2-sulfonamide
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C37H45ClFNO5S2/c1-4-19-40(47(44,45)35-11-7-20-46-35)24-37(43)18-16-31-28-15-13-26(21-27(41)14-12-25(2)8-6-17-36(31,37)3)22-29(28)34(42)23-30-32(38)9-5-10-33(30)39/h5,7-11,13,15,20,22,27,31,41,43H,4,6,12,14,16-19,21,23-24H2,1-3H3/t27-,31-,36-,37+/m0/s1
InChIKeyCGXKWEYKBLORQR-IHSZVOJWSA-N
XLogP8.11
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.35
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-propylthiophene-2-sulfonamide?
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-propylthiophene-2-sulfonamide (CID 6727274) 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-propylthiophene-2-sulfonamide.
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-propylthiophene-2-sulfonamide?
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-propylthiophene-2-sulfonamide is CCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1.
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-propylthiophene-2-sulfonamide?
The InChIKey is CGXKWEYKBLORQR-IHSZVOJWSA-N. The full InChI is InChI=1S/C37H45ClFNO5S2/c1-4-19-40(47(44,45)35-11-7-20-46-35)24-37(43)18-16-31-28-15-13-26(21-27(41)14-12-25(2)8-6-17-36(31,37)3)22-29(28)34(42)23-30-32(38)9-5-10-33(30)39/h5,7-11,13,15,20,22,27,31,41,43H,4,6,12,14,16-19,21,23-24H2,1-3H3/t27-,31-,36-,37+/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-propylthiophene-2-sulfonamide?
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-propylthiophene-2-sulfonamide has a molecular weight of 702.35 g/mol, XLogP of 8.11, 9 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-propylthiophene-2-sulfonamide is sourced from PubChem (CID 6727274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).