(12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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

C33H48FN7O6 — CID 134353585

IUPAC(12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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](C)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C33H48FN7O6/c1-21(2)15-27-32(45)41-19-25(42)17-28(41)33(46)39(4)22(3)30(43)35-13-9-7-5-6-8-10-14-40-18-24(37-38-40)20-47-29-16-23(34)11-12-26(29)31(44)36-27/h11-12,16,18,21-22,25,27-28,42H,5-10,13-15,17,19-20H2,1-4H3,(H,35,43)(H,36,44)/t22-,25+,27-,28-/m1/s1
InChIKeyGTAHPIVPPXGRJF-DCDWMVSDSA-N
MW657.79 g/mol
LogP2.42
Rot. Bonds2

About (12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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 134353585) has the molecular formula C33H48FN7O6 and a molecular weight of 657.79 g/mol. Its IUPAC name is (12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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 CID134353585
Molecular FormulaC33H48FN7O6
Molecular Weight657.79 g/mol
Exact Mass657.37
IUPAC Name(12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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](C)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C33H48FN7O6/c1-21(2)15-27-32(45)41-19-25(42)17-28(41)33(46)39(4)22(3)30(43)35-13-9-7-5-6-8-10-14-40-18-24(37-38-40)20-47-29-16-23(34)11-12-26(29)31(44)36-27/h11-12,16,18,21-22,25,27-28,42H,5-10,13-15,17,19-20H2,1-4H3,(H,35,43)(H,36,44)/t22-,25+,27-,28-/m1/s1
InChIKeyGTAHPIVPPXGRJF-DCDWMVSDSA-N
XLogP2.42
TPSA158.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.79
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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 134353585) is (12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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](C)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O.
What is the InChIKey of (12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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 GTAHPIVPPXGRJF-DCDWMVSDSA-N. The full InChI is InChI=1S/C33H48FN7O6/c1-21(2)15-27-32(45)41-19-25(42)17-28(41)33(46)39(4)22(3)30(43)35-13-9-7-5-6-8-10-14-40-18-24(37-38-40)20-47-29-16-23(34)11-12-26(29)31(44)36-27/h11-12,16,18,21-22,25,27-28,42H,5-10,13-15,17,19-20H2,1-4H3,(H,35,43)(H,36,44)/t22-,25+,27-,28-/m1/s1.
What are the key properties of (12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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 657.79 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16S,18R,21R)-6-fluoro-16-hydroxy-20,21-dimethyl-12-(2-methylpropyl)-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 134353585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).