(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-5,11,14,17,23,26,29,32,35,40-decaoxo-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

C71H87F3N14O14 — CID 166611971

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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)CCCNC(=O)COc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H87F3N14O14/c1-38-63(93)82-55(29-42-34-78-51-21-15-44(72)31-49(42)51)65(95)83-57(30-43-35-79-52-22-16-45(73)32-50(43)52)68(98)87-36-46(74)33-58(87)66(96)86-61(39(2)89)67(97)84-56(28-41-11-17-47(101-4)18-12-41)69(99)88-26-8-23-71(88,3)70(100)85-54(62(76)92)27-40-13-19-48(20-14-40)102-37-60(91)77-25-7-10-59(90)81-53(64(94)80-38)9-5-6-24-75/h11-22,31-32,34-35,38-39,46,53-58,61,78-79,89H,5-10,23-30,33,36-37,75H2,1-4H3,(H2,76,92)(H,77,91)(H,80,94)(H,81,90)(H,82,93)(H,83,95)(H,84,97)(H,85,100)(H,86,96)/t38-,39-,46+,53+,54+,55+,56+,57+,58+,61+,71+/m1/s1
InChIKeyNRRUCUBIKFVVTF-IULXWRRKSA-N
MW1417.55 g/mol
LogP1.22
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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)-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-5,11,14,17,23,26,29,32,35,40-decaoxo-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 166611971) has the molecular formula C71H87F3N14O14 and a molecular weight of 1417.55 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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)-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-5,11,14,17,23,26,29,32,35,40-decaoxo-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 CID166611971
Molecular FormulaC71H87F3N14O14
Molecular Weight1417.55 g/mol
Exact Mass1416.65
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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)CCCNC(=O)COc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H87F3N14O14/c1-38-63(93)82-55(29-42-34-78-51-21-15-44(72)31-49(42)51)65(95)83-57(30-43-35-79-52-22-16-45(73)32-50(43)52)68(98)87-36-46(74)33-58(87)66(96)86-61(39(2)89)67(97)84-56(28-41-11-17-47(101-4)18-12-41)69(99)88-26-8-23-71(88,3)70(100)85-54(62(76)92)27-40-13-19-48(20-14-40)102-37-60(91)77-25-7-10-59(90)81-53(64(94)80-38)9-5-6-24-75/h11-22,31-32,34-35,38-39,46,53-58,61,78-79,89H,5-10,23-30,33,36-37,75H2,1-4H3,(H2,76,92)(H,77,91)(H,80,94)(H,81,90)(H,82,93)(H,83,95)(H,84,97)(H,85,100)(H,86,96)/t38-,39-,46+,53+,54+,55+,56+,57+,58+,61+,71+/m1/s1
InChIKeyNRRUCUBIKFVVTF-IULXWRRKSA-N
XLogP1.22
TPSA412.80 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.55
LogP ≤ 51.22
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)-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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)-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-5,11,14,17,23,26,29,32,35,40-decaoxo-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 166611971) 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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)-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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)-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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)CCCNC(=O)COc3ccc(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-5,11,14,17,23,26,29,32,35,40-decaoxo-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 NRRUCUBIKFVVTF-IULXWRRKSA-N. The full InChI is InChI=1S/C71H87F3N14O14/c1-38-63(93)82-55(29-42-34-78-51-21-15-44(72)31-49(42)51)65(95)83-57(30-43-35-79-52-22-16-45(73)32-50(43)52)68(98)87-36-46(74)33-58(87)66(96)86-61(39(2)89)67(97)84-56(28-41-11-17-47(101-4)18-12-41)69(99)88-26-8-23-71(88,3)70(100)85-54(62(76)92)27-40-13-19-48(20-14-40)102-37-60(91)77-25-7-10-59(90)81-53(64(94)80-38)9-5-6-24-75/h11-22,31-32,34-35,38-39,46,53-58,61,78-79,89H,5-10,23-30,33,36-37,75H2,1-4H3,(H2,76,92)(H,77,91)(H,80,94)(H,81,90)(H,82,93)(H,83,95)(H,84,97)(H,85,100)(H,86,96)/t38-,39-,46+,53+,54+,55+,56+,57+,58+,61+,71+/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-5,11,14,17,23,26,29,32,35,40-decaoxo-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)-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-5,11,14,17,23,26,29,32,35,40-decaoxo-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 1417.55 g/mol, XLogP of 1.22, 13 rotatable bonds, 13 hydrogen bond donors, and 15 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-5,11,14,17,23,26,29,32,35,40-decaoxo-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 166611971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).