(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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide

C72H89F3N14O14 — CID 166611990

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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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)CCCCNC(=O)COc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C72H89F3N14O14/c1-39-64(94)83-56(30-43-35-79-52-22-16-45(73)32-50(43)52)66(96)84-58(31-44-36-80-53-23-17-46(74)33-51(44)53)69(99)88-37-47(75)34-59(88)67(97)87-62(40(2)90)68(98)85-57(29-42-12-18-48(102-4)19-13-42)70(100)89-27-9-24-72(89,3)71(101)86-55(63(77)93)28-41-14-20-49(21-15-41)103-38-61(92)78-26-8-6-11-60(91)82-54(65(95)81-39)10-5-7-25-76/h12-23,32-33,35-36,39-40,47,54-59,62,79-80,90H,5-11,24-31,34,37-38,76H2,1-4H3,(H2,77,93)(H,78,92)(H,81,95)(H,82,91)(H,83,94)(H,84,96)(H,85,98)(H,86,101)(H,87,97)/t39-,40-,47+,54+,55+,56+,57+,58+,59+,62+,72+/m1/s1
InChIKeyLPLOQDKAJJIQHJ-FJGBCSDTSA-N
MW1431.58 g/mol
LogP1.61
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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide (PubChem CID 166611990) has the molecular formula C72H89F3N14O14 and a molecular weight of 1431.58 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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide
PubChem CID166611990
Molecular FormulaC72H89F3N14O14
Molecular Weight1431.58 g/mol
Exact Mass1430.66
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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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)CCCCNC(=O)COc3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C72H89F3N14O14/c1-39-64(94)83-56(30-43-35-79-52-22-16-45(73)32-50(43)52)66(96)84-58(31-44-36-80-53-23-17-46(74)33-51(44)53)69(99)88-37-47(75)34-59(88)67(97)87-62(40(2)90)68(98)85-57(29-42-12-18-48(102-4)19-13-42)70(100)89-27-9-24-72(89,3)71(101)86-55(63(77)93)28-41-14-20-49(21-15-41)103-38-61(92)78-26-8-6-11-60(91)82-54(65(95)81-39)10-5-7-25-76/h12-23,32-33,35-36,39-40,47,54-59,62,79-80,90H,5-11,24-31,34,37-38,76H2,1-4H3,(H2,77,93)(H,78,92)(H,81,95)(H,82,91)(H,83,94)(H,84,96)(H,85,98)(H,86,101)(H,87,97)/t39-,40-,47+,54+,55+,56+,57+,58+,59+,62+,72+/m1/s1
InChIKeyLPLOQDKAJJIQHJ-FJGBCSDTSA-N
XLogP1.61
TPSA412.80 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001431.58
LogP ≤ 51.61
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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide (CID 166611990) 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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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)CCCCNC(=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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide?
The InChIKey is LPLOQDKAJJIQHJ-FJGBCSDTSA-N. The full InChI is InChI=1S/C72H89F3N14O14/c1-39-64(94)83-56(30-43-35-79-52-22-16-45(73)32-50(43)52)66(96)84-58(31-44-36-80-53-23-17-46(74)33-51(44)53)69(99)88-37-47(75)34-59(88)67(97)87-62(40(2)90)68(98)85-57(29-42-12-18-48(102-4)19-13-42)70(100)89-27-9-24-72(89,3)71(101)86-55(63(77)93)28-41-14-20-49(21-15-41)103-38-61(92)78-26-8-6-11-60(91)82-54(65(95)81-39)10-5-7-25-76/h12-23,32-33,35-36,39-40,47,54-59,62,79-80,90H,5-11,24-31,34,37-38,76H2,1-4H3,(H2,77,93)(H,78,92)(H,81,95)(H,82,91)(H,83,94)(H,84,96)(H,85,98)(H,86,101)(H,87,97)/t39-,40-,47+,54+,55+,56+,57+,58+,59+,62+,72+/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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide has a molecular weight of 1431.58 g/mol, XLogP of 1.61, 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-5,11,14,17,23,26,29,32,35,41-decaoxo-43-oxa-4,10,13,16,22,25,28,31,34,40-decazatetracyclo[42.2.2.06,10.018,22]octatetraconta-1(47),44(48),45-triene-3-carboxamide is sourced from PubChem (CID 166611990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).