(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone

C39H51FN6O6S — CID 134353815

IUPAC(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2nc(cs2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C39H51FN6O6S/c1-25(2)17-31-38(50)46-22-29(47)20-33(46)39(51)45(3)32(18-26-11-10-15-41-21-26)37(49)42-16-9-7-5-4-6-8-12-28-24-53-35(43-28)23-52-34-19-27(40)13-14-30(34)36(48)44-31/h10-11,13-15,19,21,24-25,29,31-33,47H,4-9,12,16-18,20,22-23H2,1-3H3,(H,42,49)(H,44,48)/t29-,31+,32-,33+/m0/s1
InChIKeyQZXBIWOIQMQTLK-CVDVVEHVSA-N
MW750.94 g/mol
LogP4.45
Rot. Bonds4

About (12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone

(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone (PubChem CID 134353815) has the molecular formula C39H51FN6O6S and a molecular weight of 750.94 g/mol. Its IUPAC name is (12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone.

Molecular Properties

Compound Name(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone
PubChem CID134353815
Molecular FormulaC39H51FN6O6S
Molecular Weight750.94 g/mol
Exact Mass750.36
IUPAC Name(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2nc(cs2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C39H51FN6O6S/c1-25(2)17-31-38(50)46-22-29(47)20-33(46)39(51)45(3)32(18-26-11-10-15-41-21-26)37(49)42-16-9-7-5-4-6-8-12-28-24-53-35(43-28)23-52-34-19-27(40)13-14-30(34)36(48)44-31/h10-11,13-15,19,21,24-25,29,31-33,47H,4-9,12,16-18,20,22-23H2,1-3H3,(H,42,49)(H,44,48)/t29-,31+,32-,33+/m0/s1
InChIKeyQZXBIWOIQMQTLK-CVDVVEHVSA-N
XLogP4.45
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.94
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-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-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The IUPAC name of (12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone (CID 134353815) is (12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-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-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The canonical SMILES for (12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2nc(cs2)CCCCCCCCNC(=O)[C@H](Cc2cccnc2)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-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The InChIKey is QZXBIWOIQMQTLK-CVDVVEHVSA-N. The full InChI is InChI=1S/C39H51FN6O6S/c1-25(2)17-31-38(50)46-22-29(47)20-33(46)39(51)45(3)32(18-26-11-10-15-41-21-26)37(49)42-16-9-7-5-4-6-8-12-28-24-53-35(43-28)23-52-34-19-27(40)13-14-30(34)36(48)44-31/h10-11,13-15,19,21,24-25,29,31-33,47H,4-9,12,16-18,20,22-23H2,1-3H3,(H,42,49)(H,44,48)/t29-,31+,32-,33+/m0/s1.
What are the key properties of (12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-21-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone has a molecular weight of 750.94 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-(pyridin-3-ylmethyl)-3-oxa-34-thia-11,14,20,23,35-pentazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,32-pentaene-10,13,19,22-tetrone is sourced from PubChem (CID 134353815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).