(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone

C36H49FN8O5S — CID 134353825

IUPAC(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2cscn2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C36H49FN8O5S/c1-24(2)17-29-35(48)45-16-10-11-30(45)36(49)43(3)31(19-26-22-51-23-39-26)34(47)38-14-8-6-4-5-7-9-15-44-20-27(41-42-44)21-50-32-18-25(37)12-13-28(32)33(46)40-29/h12-13,18,20,22-24,29-31H,4-11,14-17,19,21H2,1-3H3,(H,38,47)(H,40,46)/t29-,30-,31+/m1/s1
InChIKeyHPNZKSRJCRUBPI-OLUZHXLYSA-N
MW724.90 g/mol
LogP4.13
Rot. Bonds4

About (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone

(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone (PubChem CID 134353825) has the molecular formula C36H49FN8O5S and a molecular weight of 724.90 g/mol. Its IUPAC name is (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone.

Molecular Properties

Compound Name(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
PubChem CID134353825
Molecular FormulaC36H49FN8O5S
Molecular Weight724.90 g/mol
Exact Mass724.35
IUPAC Name(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2cscn2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C36H49FN8O5S/c1-24(2)17-29-35(48)45-16-10-11-30(45)36(49)43(3)31(19-26-22-51-23-39-26)34(47)38-14-8-6-4-5-7-9-15-44-20-27(41-42-44)21-50-32-18-25(37)12-13-28(32)33(46)40-29/h12-13,18,20,22-24,29-31H,4-11,14-17,19,21H2,1-3H3,(H,38,47)(H,40,46)/t29-,30-,31+/m1/s1
InChIKeyHPNZKSRJCRUBPI-OLUZHXLYSA-N
XLogP4.13
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.90
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone?
The IUPAC name of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone (CID 134353825) is (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone.
What is the SMILES notation for (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone?
The canonical SMILES for (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2cscn2)N(C)C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone?
The InChIKey is HPNZKSRJCRUBPI-OLUZHXLYSA-N. The full InChI is InChI=1S/C36H49FN8O5S/c1-24(2)17-29-35(48)45-16-10-11-30(45)36(49)43(3)31(19-26-22-51-23-39-26)34(47)38-14-8-6-4-5-7-9-15-44-20-27(41-42-44)21-50-32-18-25(37)12-13-28(32)33(46)40-29/h12-13,18,20,22-24,29-31H,4-11,14-17,19,21H2,1-3H3,(H,38,47)(H,40,46)/t29-,30-,31+/m1/s1.
What are the key properties of (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone?
(12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone has a molecular weight of 724.90 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,18R,21S)-6-fluoro-20-methyl-12-(2-methylpropyl)-21-(1,3-thiazol-4-ylmethyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone is sourced from PubChem (CID 134353825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).