(8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone

C67H81F2N11O11 — CID 166611800

IUPAC(8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCCc3cccc(c3)CCCCNC(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C67H81F2N11O11/c1-38-60(83)74-39(2)61(84)75-53(32-44-36-71-51-25-21-46(68)34-49(44)51)62(85)76-55(33-45-37-72-52-26-22-47(69)35-50(45)52)67(90)80-29-11-17-57(80)64(87)78-59(40(3)81)65(88)77-54(31-43-19-23-48(91-4)24-20-43)66(89)79-28-10-16-56(79)63(86)70-27-8-7-13-42-15-9-14-41(30-42)12-5-6-18-58(82)73-38/h9,14-15,19-26,30,34-40,53-57,59,71-72,81H,5-8,10-13,16-18,27-29,31-33H2,1-4H3,(H,70,86)(H,73,82)(H,74,83)(H,75,84)(H,76,85)(H,77,88)(H,78,87)/t38-,39+,40+,53-,54-,55-,56-,57-,59-/m0/s1
InChIKeyGNZYKGNQNCDUGS-RUHTUSGBSA-N
MW1254.45 g/mol
LogP4.14
Rot. Bonds8

About (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone

(8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone (PubChem CID 166611800) has the molecular formula C67H81F2N11O11 and a molecular weight of 1254.45 g/mol. Its IUPAC name is (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone.

Molecular Properties

Compound Name(8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone
PubChem CID166611800
Molecular FormulaC67H81F2N11O11
Molecular Weight1254.45 g/mol
Exact Mass1253.61
IUPAC Name(8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCCc3cccc(c3)CCCCNC(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C67H81F2N11O11/c1-38-60(83)74-39(2)61(84)75-53(32-44-36-71-51-25-21-46(68)34-49(44)51)62(85)76-55(33-45-37-72-52-26-22-47(69)35-50(45)52)67(90)80-29-11-17-57(80)64(87)78-59(40(3)81)65(88)77-54(31-43-19-23-48(91-4)24-20-43)66(89)79-28-10-16-56(79)63(86)70-27-8-7-13-42-15-9-14-41(30-42)12-5-6-18-58(82)73-38/h9,14-15,19-26,30,34-40,53-57,59,71-72,81H,5-8,10-13,16-18,27-29,31-33H2,1-4H3,(H,70,86)(H,73,82)(H,74,83)(H,75,84)(H,76,85)(H,77,88)(H,78,87)/t38-,39+,40+,53-,54-,55-,56-,57-,59-/m0/s1
InChIKeyGNZYKGNQNCDUGS-RUHTUSGBSA-N
XLogP4.14
TPSA305.36 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.45
LogP ≤ 54.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone?
The IUPAC name of (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone (CID 166611800) is (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone.
What is the SMILES notation for (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone?
The canonical SMILES for (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCCc3cccc(c3)CCCCNC(=O)[C@@H]3CCCN3C2=O)cc1.
What is the InChIKey of (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone?
The InChIKey is GNZYKGNQNCDUGS-RUHTUSGBSA-N. The full InChI is InChI=1S/C67H81F2N11O11/c1-38-60(83)74-39(2)61(84)75-53(32-44-36-71-51-25-21-46(68)34-49(44)51)62(85)76-55(33-45-37-72-52-26-22-47(69)35-50(45)52)67(90)80-29-11-17-57(80)64(87)78-59(40(3)81)65(88)77-54(31-43-19-23-48(91-4)24-20-43)66(89)79-28-10-16-56(79)63(86)70-27-8-7-13-42-15-9-14-41(30-42)12-5-6-18-58(82)73-38/h9,14-15,19-26,30,34-40,53-57,59,71-72,81H,5-8,10-13,16-18,27-29,31-33H2,1-4H3,(H,70,86)(H,73,82)(H,74,83)(H,75,84)(H,76,85)(H,77,88)(H,78,87)/t38-,39+,40+,53-,54-,55-,56-,57-,59-/m0/s1.
What are the key properties of (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone?
(8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone has a molecular weight of 1254.45 g/mol, XLogP of 4.14, 8 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,14S,17S,20S,26S,29S,32R,35S)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-32,35-dimethyl-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,16,19,25,28,31,34,37-nonone is sourced from PubChem (CID 166611800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).