(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-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-5,11,14,17,23,26,29,32,35-nonone

C66H79F3N12O11 — CID 166739898

IUPAC(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-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-5,11,14,17,23,26,29,32,35-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)CNC(=O)CCCCNCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C66H79F3N12O11/c1-37-59(85)76-52(27-42-33-72-50-19-15-44(67)29-48(42)50)60(86)77-54(28-43-34-73-51-20-16-45(68)30-49(43)51)63(89)80-36-46(69)31-55(80)61(87)79-58(38(2)82)62(88)78-53(26-40-13-17-47(92-4)18-14-40)64(90)81-25-7-22-66(81,3)65(91)71-24-21-39-9-11-41(12-10-39)32-70-23-6-5-8-56(83)74-35-57(84)75-37/h9-20,29-30,33-34,37-38,46,52-55,58,70,72-73,82H,5-8,21-28,31-32,35-36H2,1-4H3,(H,71,91)(H,74,83)(H,75,84)(H,76,85)(H,77,86)(H,78,88)(H,79,87)/t37-,38-,46+,52+,53+,54+,55+,58+,66+/m1/s1
InChIKeyPNCCMACRZDEMCN-ITBBMLJZSA-N
MW1273.42 g/mol
LogP2.86
Rot. Bonds8

About (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-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-5,11,14,17,23,26,29,32,35-nonone

(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-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-5,11,14,17,23,26,29,32,35-nonone (PubChem CID 166739898) has the molecular formula C66H79F3N12O11 and a molecular weight of 1273.42 g/mol. Its IUPAC name is (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-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-5,11,14,17,23,26,29,32,35-nonone.

Molecular Properties

Compound Name(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-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-5,11,14,17,23,26,29,32,35-nonone
PubChem CID166739898
Molecular FormulaC66H79F3N12O11
Molecular Weight1273.42 g/mol
Exact Mass1272.59
IUPAC Name(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-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-5,11,14,17,23,26,29,32,35-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)CNC(=O)CCCCNCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C66H79F3N12O11/c1-37-59(85)76-52(27-42-33-72-50-19-15-44(67)29-48(42)50)60(86)77-54(28-43-34-73-51-20-16-45(68)30-49(43)51)63(89)80-36-46(69)31-55(80)61(87)79-58(38(2)82)62(88)78-53(26-40-13-17-47(92-4)18-14-40)64(90)81-25-7-22-66(81,3)65(91)71-24-21-39-9-11-41(12-10-39)32-70-23-6-5-8-56(83)74-35-57(84)75-37/h9-20,29-30,33-34,37-38,46,52-55,58,70,72-73,82H,5-8,21-28,31-32,35-36H2,1-4H3,(H,71,91)(H,74,83)(H,75,84)(H,76,85)(H,77,86)(H,78,88)(H,79,87)/t37-,38-,46+,52+,53+,54+,55+,58+,66+/m1/s1
InChIKeyPNCCMACRZDEMCN-ITBBMLJZSA-N
XLogP2.86
TPSA317.39 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.42
LogP ≤ 52.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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-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-5,11,14,17,23,26,29,32,35-nonone with MolForge

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Related Compounds

(6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1S)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,23,26,29,32,35,38-decone
CID 166611985
(6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-20-fluoro-24,27-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-42-oxa-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[41.2.2.06,10.018,22]heptatetraconta-1(46),43(47),44-triene-5,11,14,17,23,26,29,32,35,40-decone
CID 166740058
(10S,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-4,12,18,21,24,30,33,36,39-nonaoxo-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-10-carboxamide
CID 166611963
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S)-33-(4-aminobutyl)-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-nonazatetracyclo[40.2.2.06,10.018,22]hexatetraconta-1(45),39,42(46),43-tetraene-3-carboxamide
CID 158217683
(3R,6S,12S,15S,18S,20S,24S,27R,30R)-20-fluoro-24-[(6-fluoro-3H-inden-1-yl)methyl]-27-[(5-fluoro-1H-indol-3-yl)methyl]-15-[(1R)-1-hydroxyethyl]-12-[(4-methoxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,23,26,29,32,38-nonaoxo-10,13,16,22,25,31,37-heptazatetracyclo[37.2.2.06,10.018,22]tritetraconta-1(42),39(43),40-triene-3-carboxamide
CID 158173827
N-[[(1S,4S,7S,13S,29S,32R,49S)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-7-[(4-methoxyphenyl)methyl]-13,32,47-trimethyl-2,5,8,14,24,27,30,33,44,48,51-undecaoxo-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaen-29-yl]methyl]-3-(2-propoxyethoxy)propanamide
CID 170088324
4-[(8S,17S,20S,22S,29S,32S,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid
CID 174104662
(8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-3,40-dithia-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 167256851
(1S,4S,13S,29S,32R,35S,49S)-32-(aminomethyl)-49-[(5-fluoro-1H-indol-3-yl)methyl]-4-[(1R)-1-hydroxyethyl]-13,29,47-trimethyl-3,6,9,15,23,28,31,34,43,47,50-undecazapentacyclo[33.11.5.218,21.137,41.09,13]tetrapentaconta-18,20,37(52),38,40,53-hexaene-2,5,8,14,24,27,30,33,44,48,51-undecone
CID 158583002
2-[(6S,12S,15R,18S,21S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-4,10,13,16,19,22,25,28,31,36-decazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid
CID 174104727
(8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-7,13,19,25,28,31,34,37-octone
CID 166739818
2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
CID 166611906

Frequently Asked Questions

What is the IUPAC name of (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-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-5,11,14,17,23,26,29,32,35-nonone?
The IUPAC name of (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-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-5,11,14,17,23,26,29,32,35-nonone (CID 166739898) is (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-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-5,11,14,17,23,26,29,32,35-nonone.
What is the SMILES notation for (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-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-5,11,14,17,23,26,29,32,35-nonone?
The canonical SMILES for (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-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-5,11,14,17,23,26,29,32,35-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)CNC(=O)CCCCNCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (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-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-5,11,14,17,23,26,29,32,35-nonone?
The InChIKey is PNCCMACRZDEMCN-ITBBMLJZSA-N. The full InChI is InChI=1S/C66H79F3N12O11/c1-37-59(85)76-52(27-42-33-72-50-19-15-44(67)29-48(42)50)60(86)77-54(28-43-34-73-51-20-16-45(68)30-49(43)51)63(89)80-36-46(69)31-55(80)61(87)79-58(38(2)82)62(88)78-53(26-40-13-17-47(92-4)18-14-40)64(90)81-25-7-22-66(81,3)65(91)71-24-21-39-9-11-41(12-10-39)32-70-23-6-5-8-56(83)74-35-57(84)75-37/h9-20,29-30,33-34,37-38,46,52-55,58,70,72-73,82H,5-8,21-28,31-32,35-36H2,1-4H3,(H,71,91)(H,74,83)(H,75,84)(H,76,85)(H,77,86)(H,78,88)(H,79,87)/t37-,38-,46+,52+,53+,54+,55+,58+,66+/m1/s1.
What are the key properties of (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-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-5,11,14,17,23,26,29,32,35-nonone?
(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-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-5,11,14,17,23,26,29,32,35-nonone has a molecular weight of 1273.42 g/mol, XLogP of 2.86, 8 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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-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-5,11,14,17,23,26,29,32,35-nonone is sourced from PubChem (CID 166739898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).