(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide

C67H80F3N13O12 — CID 166611825

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide
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)CNC(=O)CCCCNCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C67H80F3N13O12/c1-36-60(88)77-52(26-41-32-73-49-19-15-43(68)28-47(41)49)61(89)78-54(27-42-33-74-50-20-16-44(69)29-48(42)50)64(92)82-35-45(70)30-55(82)62(90)81-58(37(2)84)63(91)79-53(25-39-13-17-46(95-4)18-14-39)65(93)83-23-7-21-67(83,3)66(94)80-51(59(71)87)24-38-9-11-40(12-10-38)31-72-22-6-5-8-56(85)75-34-57(86)76-36/h9-20,28-29,32-33,36-37,45,51-55,58,72-74,84H,5-8,21-27,30-31,34-35H2,1-4H3,(H2,71,87)(H,75,85)(H,76,86)(H,77,88)(H,78,89)(H,79,91)(H,80,94)(H,81,90)/t36-,37-,45+,51+,52+,53+,54+,55+,58+,67+/m1/s1
InChIKeyBFBKGIZCMYXWKP-MDFCTOFRSA-N
MW1316.45 g/mol
LogP1.71
Rot. Bonds9

About (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide (PubChem CID 166611825) has the molecular formula C67H80F3N13O12 and a molecular weight of 1316.45 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide
PubChem CID166611825
Molecular FormulaC67H80F3N13O12
Molecular Weight1316.45 g/mol
Exact Mass1315.60
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide
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)CNC(=O)CCCCNCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C67H80F3N13O12/c1-36-60(88)77-52(26-41-32-73-49-19-15-43(68)28-47(41)49)61(89)78-54(27-42-33-74-50-20-16-44(69)29-48(42)50)64(92)82-35-45(70)30-55(82)62(90)81-58(37(2)84)63(91)79-53(25-39-13-17-46(95-4)18-14-39)65(93)83-23-7-21-67(83,3)66(94)80-51(59(71)87)24-38-9-11-40(12-10-38)31-72-22-6-5-8-56(85)75-34-57(86)76-36/h9-20,28-29,32-33,36-37,45,51-55,58,72-74,84H,5-8,21-27,30-31,34-35H2,1-4H3,(H2,71,87)(H,75,85)(H,76,86)(H,77,88)(H,78,89)(H,79,91)(H,80,94)(H,81,90)/t36-,37-,45+,51+,52+,53+,54+,55+,58+,67+/m1/s1
InChIKeyBFBKGIZCMYXWKP-MDFCTOFRSA-N
XLogP1.71
TPSA360.48 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.45
LogP ≤ 51.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide?
The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide (CID 166611825) is (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide.
What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide?
The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide 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)CNC(=O)CCCCNCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide?
The InChIKey is BFBKGIZCMYXWKP-MDFCTOFRSA-N. The full InChI is InChI=1S/C67H80F3N13O12/c1-36-60(88)77-52(26-41-32-73-49-19-15-43(68)28-47(41)49)61(89)78-54(27-42-33-74-50-20-16-44(69)29-48(42)50)64(92)82-35-45(70)30-55(82)62(90)81-58(37(2)84)63(91)79-53(25-39-13-17-46(95-4)18-14-39)65(93)83-23-7-21-67(83,3)66(94)80-51(59(71)87)24-38-9-11-40(12-10-38)31-72-22-6-5-8-56(85)75-34-57(86)76-36/h9-20,28-29,32-33,36-37,45,51-55,58,72-74,84H,5-8,21-27,30-31,34-35H2,1-4H3,(H2,71,87)(H,75,85)(H,76,86)(H,77,88)(H,78,89)(H,79,91)(H,80,94)(H,81,90)/t36-,37-,45+,51+,52+,53+,54+,55+,58+,67+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide?
(3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide has a molecular weight of 1316.45 g/mol, XLogP of 1.71, 9 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,35-nonaoxo-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),42(46),43-triene-3-carboxamide is sourced from PubChem (CID 166611825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).