(6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone

C66H78F3N11O10 — CID 166739939

IUPAC(6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone
SMILESCCC1NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)CCCCCC(=O)NCc2ccc(cc2)CCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C66H78F3N11O10/c1-5-50-60(84)77-54(28-40-16-20-47(90-4)21-17-40)64(88)80-27-9-25-66(80,3)65(89)70-26-24-39-12-14-41(15-13-39)34-73-57(81)10-7-6-8-11-58(82)74-38(2)59(83)76-53(29-42-35-71-51-22-18-44(67)31-48(42)51)61(85)78-55(30-43-36-72-52-23-19-45(68)32-49(43)52)63(87)79-37-46(69)33-56(79)62(86)75-50/h12-23,31-32,35-36,38,46,50,53-56,71-72H,5-11,24-30,33-34,37H2,1-4H3,(H,70,89)(H,73,81)(H,74,82)(H,75,86)(H,76,83)(H,77,84)(H,78,85)/t38-,46+,50?,53+,54+,55+,56+,66+/m1/s1
InChIKeyCYDCGTORSDATEC-GDUACRMJSA-N
MW1242.41 g/mol
LogP5.08
Rot. Bonds8

About (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone

(6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone (PubChem CID 166739939) has the molecular formula C66H78F3N11O10 and a molecular weight of 1242.41 g/mol. Its IUPAC name is (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone.

Molecular Properties

Compound Name(6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone
PubChem CID166739939
Molecular FormulaC66H78F3N11O10
Molecular Weight1242.41 g/mol
Exact Mass1241.59
IUPAC Name(6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone
SMILESCCC1NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)CCCCCC(=O)NCc2ccc(cc2)CCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
InChIInChI=1S/C66H78F3N11O10/c1-5-50-60(84)77-54(28-40-16-20-47(90-4)21-17-40)64(88)80-27-9-25-66(80,3)65(89)70-26-24-39-12-14-41(15-13-39)34-73-57(81)10-7-6-8-11-58(82)74-38(2)59(83)76-53(29-42-35-71-51-22-18-44(67)31-48(42)51)61(85)78-55(30-43-36-72-52-23-19-45(68)32-49(43)52)63(87)79-37-46(69)33-56(79)62(86)75-50/h12-23,31-32,35-36,38,46,50,53-56,71-72H,5-11,24-30,33-34,37H2,1-4H3,(H,70,89)(H,73,81)(H,74,82)(H,75,86)(H,76,83)(H,77,84)(H,78,85)/t38-,46+,50?,53+,54+,55+,56+,66+/m1/s1
InChIKeyCYDCGTORSDATEC-GDUACRMJSA-N
XLogP5.08
TPSA285.13 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.41
LogP ≤ 55.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone?
The IUPAC name of (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone (CID 166739939) is (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone.
What is the SMILES notation for (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone?
The canonical SMILES for (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone is CCC1NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=O)CCCCCC(=O)NCc2ccc(cc2)CCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O.
What is the InChIKey of (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone?
The InChIKey is CYDCGTORSDATEC-GDUACRMJSA-N. The full InChI is InChI=1S/C66H78F3N11O10/c1-5-50-60(84)77-54(28-40-16-20-47(90-4)21-17-40)64(88)80-27-9-25-66(80,3)65(89)70-26-24-39-12-14-41(15-13-39)34-73-57(81)10-7-6-8-11-58(82)74-38(2)59(83)76-53(29-42-35-71-51-22-18-44(67)31-48(42)51)61(85)78-55(30-43-36-72-52-23-19-45(68)32-49(43)52)63(87)79-37-46(69)33-56(79)62(86)75-50/h12-23,31-32,35-36,38,46,50,53-56,71-72H,5-11,24-30,33-34,37H2,1-4H3,(H,70,89)(H,73,81)(H,74,82)(H,75,86)(H,76,83)(H,77,84)(H,78,85)/t38-,46+,50?,53+,54+,55+,56+,66+/m1/s1.
What are the key properties of (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone?
(6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone has a molecular weight of 1242.41 g/mol, XLogP of 5.08, 8 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,12S,18S,20S,24S,27S,30R)-15-ethyl-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,39-nonazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,38-nonone is sourced from PubChem (CID 166739939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).