(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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide

C70H85F3N14O13 — CID 166611974

IUPAC(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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-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)[C@H](CCCCN)NC(=O)CCC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C70H85F3N14O13/c1-37-62(92)81-54(28-42-34-76-50-19-15-44(71)30-48(42)50)64(94)82-56(29-43-35-77-51-20-16-45(72)31-49(43)51)67(97)86-36-46(73)32-57(86)65(95)85-60(38(2)88)66(96)83-55(27-40-13-17-47(100-4)18-14-40)68(98)87-25-7-23-70(87,3)69(99)84-53(61(75)91)26-39-9-11-41(12-10-39)33-78-58(89)21-22-59(90)80-52(63(93)79-37)8-5-6-24-74/h9-20,30-31,34-35,37-38,46,52-57,60,76-77,88H,5-8,21-29,32-33,36,74H2,1-4H3,(H2,75,91)(H,78,89)(H,79,93)(H,80,90)(H,81,92)(H,82,94)(H,83,96)(H,84,99)(H,85,95)/t37-,38-,46+,52+,53+,54+,55+,56+,57+,60+,70+/m1/s1
InChIKeyNHAKTDNLCUBYIO-KQRXXBRGSA-N
MW1387.53 g/mol
LogP1.35
Rot. Bonds13

About (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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide

(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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide (PubChem CID 166611974) has the molecular formula C70H85F3N14O13 and a molecular weight of 1387.53 g/mol. Its IUPAC name is (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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide.

Molecular Properties

Compound Name(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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide
PubChem CID166611974
Molecular FormulaC70H85F3N14O13
Molecular Weight1387.53 g/mol
Exact Mass1386.64
IUPAC Name(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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-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)[C@H](CCCCN)NC(=O)CCC(=O)NCc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C70H85F3N14O13/c1-37-62(92)81-54(28-42-34-76-50-19-15-44(71)30-48(42)50)64(94)82-56(29-43-35-77-51-20-16-45(72)31-49(43)51)67(97)86-36-46(73)32-57(86)65(95)85-60(38(2)88)66(96)83-55(27-40-13-17-47(100-4)18-14-40)68(98)87-25-7-23-70(87,3)69(99)84-53(61(75)91)26-39-9-11-41(12-10-39)33-78-58(89)21-22-59(90)80-52(63(93)79-37)8-5-6-24-74/h9-20,30-31,34-35,37-38,46,52-57,60,76-77,88H,5-8,21-29,32-33,36,74H2,1-4H3,(H2,75,91)(H,78,89)(H,79,93)(H,80,90)(H,81,92)(H,82,94)(H,83,96)(H,84,99)(H,85,95)/t37-,38-,46+,52+,53+,54+,55+,56+,57+,60+,70+/m1/s1
InChIKeyNHAKTDNLCUBYIO-KQRXXBRGSA-N
XLogP1.35
TPSA403.57 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.53
LogP ≤ 51.35
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-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,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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide?
The IUPAC name of (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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide (CID 166611974) is (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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide.
What is the SMILES notation for (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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide?
The canonical SMILES for (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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-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)[C@H](CCCCN)NC(=O)CCC(=O)NCc3ccc(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,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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide?
The InChIKey is NHAKTDNLCUBYIO-KQRXXBRGSA-N. The full InChI is InChI=1S/C70H85F3N14O13/c1-37-62(92)81-54(28-42-34-76-50-19-15-44(71)30-48(42)50)64(94)82-56(29-43-35-77-51-20-16-45(72)31-49(43)51)67(97)86-36-46(73)32-57(86)65(95)85-60(38(2)88)66(96)83-55(27-40-13-17-47(100-4)18-14-40)68(98)87-25-7-23-70(87,3)69(99)84-53(61(75)91)26-39-9-11-41(12-10-39)33-78-58(89)21-22-59(90)80-52(63(93)79-37)8-5-6-24-74/h9-20,30-31,34-35,37-38,46,52-57,60,76-77,88H,5-8,21-29,32-33,36,74H2,1-4H3,(H2,75,91)(H,78,89)(H,79,93)(H,80,90)(H,81,92)(H,82,94)(H,83,96)(H,84,99)(H,85,95)/t37-,38-,46+,52+,53+,54+,55+,56+,57+,60+,70+/m1/s1.
What are the key properties of (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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide?
(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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide has a molecular weight of 1387.53 g/mol, XLogP of 1.35, 13 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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-5,11,14,17,23,26,29,32,35,38-decaoxo-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-3-carboxamide is sourced from PubChem (CID 166611974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).