(12R,16S,18R,21S)-6-fluoro-16-hydroxy-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

C36H49FN8O6S — CID 134353818

IUPAC(12R,16S,18R,21S)-6-fluoro-16-hydroxy-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]2C[C@H](O)CN2C1=O
InChIInChI=1S/C36H49FN8O6S/c1-23(2)14-29-35(49)45-19-27(46)17-31(45)36(50)43(3)30(16-25-21-52-22-39-25)34(48)38-12-8-6-4-5-7-9-13-44-18-26(41-42-44)20-51-32-15-24(37)10-11-28(32)33(47)40-29/h10-11,15,18,21-23,27,29-31,46H,4-9,12-14,16-17,19-20H2,1-3H3,(H,38,48)(H,40,47)/t27-,29+,30-,31+/m0/s1
InChIKeyQXEFRUCRXGATMJ-SACWQSLWSA-N
MW740.90 g/mol
LogP3.10
Rot. Bonds4

About (12R,16S,18R,21S)-6-fluoro-16-hydroxy-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,16S,18R,21S)-6-fluoro-16-hydroxy-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 134353818) has the molecular formula C36H49FN8O6S and a molecular weight of 740.90 g/mol. Its IUPAC name is (12R,16S,18R,21S)-6-fluoro-16-hydroxy-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,16S,18R,21S)-6-fluoro-16-hydroxy-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 CID134353818
Molecular FormulaC36H49FN8O6S
Molecular Weight740.90 g/mol
Exact Mass740.35
IUPAC Name(12R,16S,18R,21S)-6-fluoro-16-hydroxy-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]2C[C@H](O)CN2C1=O
InChIInChI=1S/C36H49FN8O6S/c1-23(2)14-29-35(49)45-19-27(46)17-31(45)36(50)43(3)30(16-25-21-52-22-39-25)34(48)38-12-8-6-4-5-7-9-13-44-18-26(41-42-44)20-51-32-15-24(37)10-11-28(32)33(47)40-29/h10-11,15,18,21-23,27,29-31,46H,4-9,12-14,16-17,19-20H2,1-3H3,(H,38,48)(H,40,47)/t27-,29+,30-,31+/m0/s1
InChIKeyQXEFRUCRXGATMJ-SACWQSLWSA-N
XLogP3.10
TPSA171.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (12R,16S,18R,21S)-6-fluoro-16-hydroxy-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

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Frequently Asked Questions

What is the IUPAC name of (12R,16S,18R,21S)-6-fluoro-16-hydroxy-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,16S,18R,21S)-6-fluoro-16-hydroxy-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 134353818) is (12R,16S,18R,21S)-6-fluoro-16-hydroxy-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,16S,18R,21S)-6-fluoro-16-hydroxy-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,16S,18R,21S)-6-fluoro-16-hydroxy-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]2C[C@H](O)CN2C1=O.
What is the InChIKey of (12R,16S,18R,21S)-6-fluoro-16-hydroxy-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 QXEFRUCRXGATMJ-SACWQSLWSA-N. The full InChI is InChI=1S/C36H49FN8O6S/c1-23(2)14-29-35(49)45-19-27(46)17-31(45)36(50)43(3)30(16-25-21-52-22-39-25)34(48)38-12-8-6-4-5-7-9-13-44-18-26(41-42-44)20-51-32-15-24(37)10-11-28(32)33(47)40-29/h10-11,15,18,21-23,27,29-31,46H,4-9,12-14,16-17,19-20H2,1-3H3,(H,38,48)(H,40,47)/t27-,29+,30-,31+/m0/s1.
What are the key properties of (12R,16S,18R,21S)-6-fluoro-16-hydroxy-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,16S,18R,21S)-6-fluoro-16-hydroxy-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 740.90 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16S,18R,21S)-6-fluoro-16-hydroxy-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 134353818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).