(8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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

C67H81F2N11O10 — CID 166739925

IUPAC(8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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
SMILESCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCCc2cccc(c2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C67H81F2N11O10/c1-5-51-62(84)77-55(32-43-20-24-48(90-4)25-21-43)66(88)79-29-11-17-57(79)64(86)70-28-9-8-14-42-16-10-15-41(31-42)13-6-7-19-59(81)73-39(2)60(82)74-40(3)61(83)76-54(33-44-37-71-52-26-22-46(68)35-49(44)52)63(85)78-56(67(89)80-30-12-18-58(80)65(87)75-51)34-45-38-72-53-27-23-47(69)36-50(45)53/h10,15-16,20-27,31,35-40,51,54-58,71-72H,5-9,11-14,17-19,28-30,32-34H2,1-4H3,(H,70,86)(H,73,81)(H,74,82)(H,75,87)(H,76,83)(H,77,84)(H,78,85)/t39-,40+,51-,54-,55-,56-,57-,58-/m0/s1
InChIKeyPMOPTFQZGUNQMO-GZZXYDKXSA-N
MW1238.45 g/mol
LogP5.17
Rot. Bonds8

About (8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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 166739925) has the molecular formula C67H81F2N11O10 and a molecular weight of 1238.45 g/mol. Its IUPAC name is (8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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 CID166739925
Molecular FormulaC67H81F2N11O10
Molecular Weight1238.45 g/mol
Exact Mass1237.61
IUPAC Name(8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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
SMILESCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCCc2cccc(c2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C67H81F2N11O10/c1-5-51-62(84)77-55(32-43-20-24-48(90-4)25-21-43)66(88)79-29-11-17-57(79)64(86)70-28-9-8-14-42-16-10-15-41(31-42)13-6-7-19-59(81)73-39(2)60(82)74-40(3)61(83)76-54(33-44-37-71-52-26-22-46(68)35-49(44)52)63(85)78-56(67(89)80-30-12-18-58(80)65(87)75-51)34-45-38-72-53-27-23-47(69)36-50(45)53/h10,15-16,20-27,31,35-40,51,54-58,71-72H,5-9,11-14,17-19,28-30,32-34H2,1-4H3,(H,70,86)(H,73,81)(H,74,82)(H,75,87)(H,76,83)(H,77,84)(H,78,85)/t39-,40+,51-,54-,55-,56-,57-,58-/m0/s1
InChIKeyPMOPTFQZGUNQMO-GZZXYDKXSA-N
XLogP5.17
TPSA285.13 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.45
LogP ≤ 55.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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 166739925) is (8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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 CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCCc2cccc(c2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O.
What is the InChIKey of (8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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 PMOPTFQZGUNQMO-GZZXYDKXSA-N. The full InChI is InChI=1S/C67H81F2N11O10/c1-5-51-62(84)77-55(32-43-20-24-48(90-4)25-21-43)66(88)79-29-11-17-57(79)64(86)70-28-9-8-14-42-16-10-15-41(31-42)13-6-7-19-59(81)73-39(2)60(82)74-40(3)61(83)76-54(33-44-37-71-52-26-22-46(68)35-49(44)52)63(85)78-56(67(89)80-30-12-18-58(80)65(87)75-51)34-45-38-72-53-27-23-47(69)36-50(45)53/h10,15-16,20-27,31,35-40,51,54-58,71-72H,5-9,11-14,17-19,28-30,32-34H2,1-4H3,(H,70,86)(H,73,81)(H,74,82)(H,75,87)(H,76,83)(H,77,84)(H,78,85)/t39-,40+,51-,54-,55-,56-,57-,58-/m0/s1.
What are the key properties of (8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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 1238.45 g/mol, XLogP of 5.17, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,14S,17S,20S,26S,29S,32R,35S)-17-ethyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-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 166739925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).