(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide

C73H87F6N15O15 — CID 166611995

IUPAC(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-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)[C@@H](NC(=O)C(F)(F)F)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C73H87F6N15O15/c1-37-62(98)87-54(28-41-34-83-50-19-13-43(74)30-48(41)50)64(100)88-57(29-42-35-84-51-20-14-44(75)31-49(42)51)68(104)93-36-45(76)32-58(93)66(102)92-60(38(2)95)67(103)89-56(27-40-9-15-46(108-4)16-10-40)69(105)94-24-7-21-72(94,3)70(106)90-53(61(81)97)26-39-11-17-47(18-12-39)109-25-23-82-59(96)33-55(91-71(107)73(77,78)79)65(101)86-52(63(99)85-37)8-5-6-22-80/h9-20,30-31,34-35,37-38,45,52-58,60,83-84,95H,5-8,21-29,32-33,36,80H2,1-4H3,(H2,81,97)(H,82,96)(H,85,99)(H,86,101)(H,87,98)(H,88,100)(H,89,103)(H,90,106)(H,91,107)(H,92,102)/t37-,38-,45+,52+,53+,54+,55+,56+,57+,58+,60+,72+/m1/s1
InChIKeyKJNMWJFZUNTGKI-MLNQKRDSSA-N
MW1528.58 g/mol
LogP0.88
Rot. Bonds14

About (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide

(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide (PubChem CID 166611995) has the molecular formula C73H87F6N15O15 and a molecular weight of 1528.58 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide
PubChem CID166611995
Molecular FormulaC73H87F6N15O15
Molecular Weight1528.58 g/mol
Exact Mass1527.64
IUPAC Name(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-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)[C@@H](NC(=O)C(F)(F)F)CC(=O)NCCOc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C73H87F6N15O15/c1-37-62(98)87-54(28-41-34-83-50-19-13-43(74)30-48(41)50)64(100)88-57(29-42-35-84-51-20-14-44(75)31-49(42)51)68(104)93-36-45(76)32-58(93)66(102)92-60(38(2)95)67(103)89-56(27-40-9-15-46(108-4)16-10-40)69(105)94-24-7-21-72(94,3)70(106)90-53(61(81)97)26-39-11-17-47(18-12-39)109-25-23-82-59(96)33-55(91-71(107)73(77,78)79)65(101)86-52(63(99)85-37)8-5-6-22-80/h9-20,30-31,34-35,37-38,45,52-58,60,83-84,95H,5-8,21-29,32-33,36,80H2,1-4H3,(H2,81,97)(H,82,96)(H,85,99)(H,86,101)(H,87,98)(H,88,100)(H,89,103)(H,90,106)(H,91,107)(H,92,102)/t37-,38-,45+,52+,53+,54+,55+,56+,57+,58+,60+,72+/m1/s1
InChIKeyKJNMWJFZUNTGKI-MLNQKRDSSA-N
XLogP0.88
TPSA441.90 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.58
LogP ≤ 50.88
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

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,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-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,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide?
The IUPAC name of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide (CID 166611995) is (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide.
What is the SMILES notation for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide?
The canonical SMILES for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-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)[C@@H](NC(=O)C(F)(F)F)CC(=O)NCCOc3ccc(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,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide?
The InChIKey is KJNMWJFZUNTGKI-MLNQKRDSSA-N. The full InChI is InChI=1S/C73H87F6N15O15/c1-37-62(98)87-54(28-41-34-83-50-19-13-43(74)30-48(41)50)64(100)88-57(29-42-35-84-51-20-14-44(75)31-49(42)51)68(104)93-36-45(76)32-58(93)66(102)92-60(38(2)95)67(103)89-56(27-40-9-15-46(108-4)16-10-40)69(105)94-24-7-21-72(94,3)70(106)90-53(61(81)97)26-39-11-17-47(18-12-39)109-25-23-82-59(96)33-55(91-71(107)73(77,78)79)65(101)86-52(63(99)85-37)8-5-6-22-80/h9-20,30-31,34-35,37-38,45,52-58,60,83-84,95H,5-8,21-29,32-33,36,80H2,1-4H3,(H2,81,97)(H,82,96)(H,85,99)(H,86,101)(H,87,98)(H,88,100)(H,89,103)(H,90,106)(H,91,107)(H,92,102)/t37-,38-,45+,52+,53+,54+,55+,56+,57+,58+,60+,72+/m1/s1.
What are the key properties of (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide?
(3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide has a molecular weight of 1528.58 g/mol, XLogP of 0.88, 14 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,20S,24S,27S,30R,33S,36S)-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-36-[(2,2,2-trifluoroacetyl)amino]-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-3-carboxamide is sourced from PubChem (CID 166611995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).