(12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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

C32H46FN7O6 — CID 134353580

IUPAC(12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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)CN(C)C(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C32H46FN7O6/c1-21(2)14-26-31(44)40-18-24(41)16-27(40)32(45)38(3)19-29(42)34-12-8-6-4-5-7-9-13-39-17-23(36-37-39)20-46-28-15-22(33)10-11-25(28)30(43)35-26/h10-11,15,17,21,24,26-27,41H,4-9,12-14,16,18-20H2,1-3H3,(H,34,42)(H,35,43)/t24-,26+,27+/m0/s1
InChIKeyDIMCZBUKQDASDM-WYMJOSIYSA-N
MW643.76 g/mol
LogP2.03
Rot. Bonds2

About (12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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)-6-fluoro-16-hydroxy-20-methyl-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 134353580) has the molecular formula C32H46FN7O6 and a molecular weight of 643.76 g/mol. Its IUPAC name is (12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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)-6-fluoro-16-hydroxy-20-methyl-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 CID134353580
Molecular FormulaC32H46FN7O6
Molecular Weight643.76 g/mol
Exact Mass643.35
IUPAC Name(12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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)CN(C)C(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C32H46FN7O6/c1-21(2)14-26-31(44)40-18-24(41)16-27(40)32(45)38(3)19-29(42)34-12-8-6-4-5-7-9-13-39-17-23(36-37-39)20-46-28-15-22(33)10-11-25(28)30(43)35-26/h10-11,15,17,21,24,26-27,41H,4-9,12-14,16,18-20H2,1-3H3,(H,34,42)(H,35,43)/t24-,26+,27+/m0/s1
InChIKeyDIMCZBUKQDASDM-WYMJOSIYSA-N
XLogP2.03
TPSA158.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.76
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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)-6-fluoro-16-hydroxy-20-methyl-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)-6-fluoro-16-hydroxy-20-methyl-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 134353580) is (12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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)-6-fluoro-16-hydroxy-20-methyl-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)-6-fluoro-16-hydroxy-20-methyl-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)CN(C)C(=O)[C@H]2C[C@H](O)CN2C1=O.
What is the InChIKey of (12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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 DIMCZBUKQDASDM-WYMJOSIYSA-N. The full InChI is InChI=1S/C32H46FN7O6/c1-21(2)14-26-31(44)40-18-24(41)16-27(40)32(45)38(3)19-29(42)34-12-8-6-4-5-7-9-13-39-17-23(36-37-39)20-46-28-15-22(33)10-11-25(28)30(43)35-26/h10-11,15,17,21,24,26-27,41H,4-9,12-14,16,18-20H2,1-3H3,(H,34,42)(H,35,43)/t24-,26+,27+/m0/s1.
What are the key properties of (12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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)-6-fluoro-16-hydroxy-20-methyl-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 643.76 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16S,18R)-6-fluoro-16-hydroxy-20-methyl-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 134353580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).