(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone

C30H36FN7O6S — CID 131914702

IUPAC(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
SMILESCSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H36FN7O6S/c1-18(39)26-30(43)33-23(10-13-45-2)29(42)34-24(14-19-6-4-3-5-7-19)28(41)32-16-21-17-38(37-36-21)11-12-44-25-9-8-20(31)15-22(25)27(40)35-26/h3-9,15,17-18,23-24,26,39H,10-14,16H2,1-2H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)/t18-,23+,24+,26+/m1/s1
InChIKeyPCIUSLFHYHETFQ-IUGKGNRASA-N
MW641.73 g/mol
LogP0.57
Rot. Bonds6

About (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone

(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone (PubChem CID 131914702) has the molecular formula C30H36FN7O6S and a molecular weight of 641.73 g/mol. Its IUPAC name is (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone.

Molecular Properties

Compound Name(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
PubChem CID131914702
Molecular FormulaC30H36FN7O6S
Molecular Weight641.73 g/mol
Exact Mass641.24
IUPAC Name(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
SMILESCSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H36FN7O6S/c1-18(39)26-30(43)33-23(10-13-45-2)29(42)34-24(14-19-6-4-3-5-7-19)28(41)32-16-21-17-38(37-36-21)11-12-44-25-9-8-20(31)15-22(25)27(40)35-26/h3-9,15,17-18,23-24,26,39H,10-14,16H2,1-2H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)/t18-,23+,24+,26+/m1/s1
InChIKeyPCIUSLFHYHETFQ-IUGKGNRASA-N
XLogP0.57
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.73
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone with MolForge

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Related Compounds

(14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone
CID 135103075
(12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-24-methyl-18-(2-methylpropyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone
CID 131927008
(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione
CID 131890371
(12S,15S,21S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-27-methyl-21-propylspiro[2-oxa-5,6,7,10,13,16,19,22-octazatricyclo[22.3.1.15,8]nonacosa-1(27),6,8(29),24(28),25-pentaene-18,1'-cyclopropane]-11,14,17,20,23-pentone
CID 131929104
(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131948377
(1S,21S,24S,27S)-21-benzyl-7-chloro-24-[(1R)-1-hydroxyethyl]-28-methyl-10-oxa-2,14,15,16,19,22,25,28-octazatetracyclo[25.2.1.114,17.04,9]hentriaconta-4(9),5,7,15,17(31)-pentaene-3,20,23,26-tetrone
CID 131913045
(13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131902227
(13S,20S,23R)-23-benzyl-20-[(1R)-1-hydroxyethyl]-13-(2-methylpropyl)-4-oxa-15-thia-1,9,12,19,22,25,28,29,31-nonazatetracyclo[25.2.1.114,17.05,10]hentriaconta-5(10),6,8,14(31),16,27(30),28-heptaene-11,18,21,24-tetrone
CID 135102168
(14R,20S,23S)-23-benzyl-8-chloro-20-[(1R)-1-hydroxyethyl]-14-methylspiro[5-oxa-1,13,16,19,22,25,28,29-octazatricyclo[25.2.1.06,11]triaconta-6(11),7,9,27(30),28-pentaene-17,1'-cyclopropane]-12,15,18,21,24-pentone
CID 131946763
(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131894754
(1S,21S,24S,30S)-21-benzyl-24-[(1R)-1-hydroxyethyl]-7,31-dimethylspiro[10-oxa-2,14,15,16,19,22,25,28,31-nonazatetracyclo[28.2.1.114,17.04,9]tetratriaconta-4(9),5,7,15,17(34)-pentaene-27,1'-cyclopropane]-3,20,23,26,29-pentone
CID 131899006
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-(3-methylsulfanylpropanoyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131906225

Frequently Asked Questions

What is the IUPAC name of (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone?
The IUPAC name of (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone (CID 131914702) is (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone.
What is the SMILES notation for (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone?
The canonical SMILES for (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone is CSCC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone?
The InChIKey is PCIUSLFHYHETFQ-IUGKGNRASA-N. The full InChI is InChI=1S/C30H36FN7O6S/c1-18(39)26-30(43)33-23(10-13-45-2)29(42)34-24(14-19-6-4-3-5-7-19)28(41)32-16-21-17-38(37-36-21)11-12-44-25-9-8-20(31)15-22(25)27(40)35-26/h3-9,15,17-18,23-24,26,39H,10-14,16H2,1-2H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)/t18-,23+,24+,26+/m1/s1.
What are the key properties of (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone?
(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone has a molecular weight of 641.73 g/mol, XLogP of 0.57, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone is sourced from PubChem (CID 131914702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).