(13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone

C68H74F3N11O11 — CID 166740114

IUPAC(13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)Cc3ccc(cc3)CNC(=O)c3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C68H74F3N11O11/c1-37-60(85)77-54(28-44-34-73-52-20-16-46(69)30-50(44)52)62(87)78-56(29-45-35-74-53-21-17-47(70)31-51(45)53)65(90)81-36-48(71)32-57(81)63(88)80-59(38(2)83)64(89)79-55(26-40-12-18-49(93-4)19-13-40)66(91)82-25-5-23-68(82,3)67(92)72-24-22-39-10-14-43(15-11-39)61(86)75-33-42-8-6-41(7-9-42)27-58(84)76-37/h6-21,30-31,34-35,37-38,48,54-57,59,73-74,83H,5,22-29,32-33,36H2,1-4H3,(H,72,92)(H,75,86)(H,76,84)(H,77,85)(H,78,87)(H,79,89)(H,80,88)/t37-,38+,48+,54+,55+,56+,57+,59-,68+/m1/s1
InChIKeyYCKRXAFGLHTGMO-USBWSFLTSA-N
MW1278.40 g/mol
LogP3.95
Rot. Bonds8

About (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone

(13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone (PubChem CID 166740114) has the molecular formula C68H74F3N11O11 and a molecular weight of 1278.40 g/mol. Its IUPAC name is (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone.

Molecular Properties

Compound Name(13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone
PubChem CID166740114
Molecular FormulaC68H74F3N11O11
Molecular Weight1278.40 g/mol
Exact Mass1277.55
IUPAC Name(13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)Cc3ccc(cc3)CNC(=O)c3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C68H74F3N11O11/c1-37-60(85)77-54(28-44-34-73-52-20-16-46(69)30-50(44)52)62(87)78-56(29-45-35-74-53-21-17-47(70)31-51(45)53)65(90)81-36-48(71)32-57(81)63(88)80-59(38(2)83)64(89)79-55(26-40-12-18-49(93-4)19-13-40)66(91)82-25-5-23-68(82,3)67(92)72-24-22-39-10-14-43(15-11-39)61(86)75-33-42-8-6-41(7-9-42)27-58(84)76-37/h6-21,30-31,34-35,37-38,48,54-57,59,73-74,83H,5,22-29,32-33,36H2,1-4H3,(H,72,92)(H,75,86)(H,76,84)(H,77,85)(H,78,87)(H,79,89)(H,80,88)/t37-,38+,48+,54+,55+,56+,57+,59-,68+/m1/s1
InChIKeyYCKRXAFGLHTGMO-USBWSFLTSA-N
XLogP3.95
TPSA305.36 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.40
LogP ≤ 53.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone?
The IUPAC name of (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone (CID 166740114) is (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone.
What is the SMILES notation for (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone?
The canonical SMILES for (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone is COc1ccc(C[C@@H]2NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]3C[C@H](F)CN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)Cc3ccc(cc3)CNC(=O)c3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone?
The InChIKey is YCKRXAFGLHTGMO-USBWSFLTSA-N. The full InChI is InChI=1S/C68H74F3N11O11/c1-37-60(85)77-54(28-44-34-73-52-20-16-46(69)30-50(44)52)62(87)78-56(29-45-35-74-53-21-17-47(70)31-51(45)53)65(90)81-36-48(71)32-57(81)63(88)80-59(38(2)83)64(89)79-55(26-40-12-18-49(93-4)19-13-40)66(91)82-25-5-23-68(82,3)67(92)72-24-22-39-10-14-43(15-11-39)61(86)75-33-42-8-6-41(7-9-42)27-58(84)76-37/h6-21,30-31,34-35,37-38,48,54-57,59,73-74,83H,5,22-29,32-33,36H2,1-4H3,(H,72,92)(H,75,86)(H,76,84)(H,77,85)(H,78,87)(H,79,89)(H,80,88)/t37-,38+,48+,54+,55+,56+,57+,59-,68+/m1/s1.
What are the key properties of (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone?
(13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone has a molecular weight of 1278.40 g/mol, XLogP of 3.95, 8 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,19S,22R,25S,27S,31S,34S,37R)-27-fluoro-31,34-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-[(1S)-1-hydroxyethyl]-19-[(4-methoxyphenyl)methyl]-13,37-dimethyl-3,11,17,20,23,29,32,35,38-nonazapentacyclo[39.2.2.25,8.013,17.025,29]heptatetraconta-1(44),5,7,41(45),42,46-hexaene-4,12,18,21,24,30,33,36,39-nonone is sourced from PubChem (CID 166740114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).