(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

C69H84F3N13O12 — CID 166611985

IUPAC(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
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)[C@H](CCCCN)NC(=O)CCC(=O)NCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C69H84F3N13O12/c1-38-61(89)80-54(29-43-35-75-51-19-15-45(70)31-49(43)51)63(91)81-56(30-44-36-76-52-20-16-46(71)32-50(44)52)66(94)84-37-47(72)33-57(84)64(92)83-60(39(2)86)65(93)82-55(28-41-13-17-48(97-4)18-14-41)67(95)85-27-7-24-69(85,3)68(96)74-26-23-40-9-11-42(12-10-40)34-77-58(87)21-22-59(88)79-53(62(90)78-38)8-5-6-25-73/h9-20,31-32,35-36,38-39,47,53-57,60,75-76,86H,5-8,21-30,33-34,37,73H2,1-4H3,(H,74,96)(H,77,87)(H,78,90)(H,79,88)(H,80,89)(H,81,91)(H,82,93)(H,83,92)/t38-,39+,47+,53+,54+,55+,56+,57+,60+,69+/m1/s1
InChIKeyXODWNXFGTNVYHB-YTPFCFDISA-N
MW1344.50 g/mol
LogP2.49
Rot. Bonds12

About (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

(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 (PubChem CID 166611985) has the molecular formula C69H84F3N13O12 and a molecular weight of 1344.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166611985
Molecular FormulaC69H84F3N13O12
Molecular Weight1344.50 g/mol
Exact Mass1343.63
IUPAC Name(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
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)[C@H](CCCCN)NC(=O)CCC(=O)NCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C69H84F3N13O12/c1-38-61(89)80-54(29-43-35-75-51-19-15-45(70)31-49(43)51)63(91)81-56(30-44-36-76-52-20-16-46(71)32-50(44)52)66(94)84-37-47(72)33-57(84)64(92)83-60(39(2)86)65(93)82-55(28-41-13-17-48(97-4)18-14-41)67(95)85-27-7-24-69(85,3)68(96)74-26-23-40-9-11-42(12-10-40)34-77-58(87)21-22-59(88)79-53(62(90)78-38)8-5-6-25-73/h9-20,31-32,35-36,38-39,47,53-57,60,75-76,86H,5-8,21-30,33-34,37,73H2,1-4H3,(H,74,96)(H,77,87)(H,78,90)(H,79,88)(H,80,89)(H,81,91)(H,82,93)(H,83,92)/t38-,39+,47+,53+,54+,55+,56+,57+,60+,69+/m1/s1
InChIKeyXODWNXFGTNVYHB-YTPFCFDISA-N
XLogP2.49
TPSA360.48 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.50
LogP ≤ 52.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 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-[(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
(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
(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
(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
(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
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
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
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
(5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
CID 167256869
(5R,8S,14S,17S,20S,26S,29S,32R,35S)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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-5-carboxamide
CID 166611798
(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
4-[(2S,5S,8S,14S,17S,30S,33R,36S,50S,54S)-17-carbamoyl-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1S)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14,33-dimethyl-3,6,9,15,25,28,31,34,53,56-decaoxo-49-oxa-1,4,7,10,16,24,29,32,35,44,45,46,55-tridecazaheptacyclo[34.16.4.219,22.138,42.144,47.02,50.010,14]hexaconta-19,21,38(58),39,41,45,47(57),59-octaen-30-yl]butyl-trimethylazanium
CID 160847175

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)[C@H](CCCCN)NC(=O)CCC(=O)NCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is XODWNXFGTNVYHB-YTPFCFDISA-N. The full InChI is InChI=1S/C69H84F3N13O12/c1-38-61(89)80-54(29-43-35-75-51-19-15-45(70)31-49(43)51)63(91)81-56(30-44-36-76-52-20-16-46(71)32-50(44)52)66(94)84-37-47(72)33-57(84)64(92)83-60(39(2)86)65(93)82-55(28-41-13-17-48(97-4)18-14-41)67(95)85-27-7-24-69(85,3)68(96)74-26-23-40-9-11-42(12-10-40)34-77-58(87)21-22-59(88)79-53(62(90)78-38)8-5-6-25-73/h9-20,31-32,35-36,38-39,47,53-57,60,75-76,86H,5-8,21-30,33-34,37,73H2,1-4H3,(H,74,96)(H,77,87)(H,78,90)(H,79,88)(H,80,89)(H,81,91)(H,82,93)(H,83,92)/t38-,39+,47+,53+,54+,55+,56+,57+,60+,69+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1344.50 g/mol, XLogP of 2.49, 12 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166611985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).