N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide

C71H87F3N14O13 — CID 166611973

IUPACN-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide
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(C)=O)CC(=O)NCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H87F3N14O13/c1-38-62(92)83-55(28-44-35-77-52-20-16-46(72)30-50(44)52)64(94)84-58(29-45-36-78-53-21-17-47(73)31-51(45)53)68(98)87-37-48(74)32-59(87)66(96)86-61(39(2)89)67(97)85-57(27-42-14-18-49(101-5)19-15-42)69(99)88-26-8-23-71(88,4)70(100)76-25-22-41-10-12-43(13-11-41)34-79-60(91)33-56(81-40(3)90)65(95)82-54(63(93)80-38)9-6-7-24-75/h10-21,30-31,35-36,38-39,48,54-59,61,77-78,89H,6-9,22-29,32-34,37,75H2,1-5H3,(H,76,100)(H,79,91)(H,80,93)(H,81,90)(H,82,95)(H,83,92)(H,84,94)(H,85,97)(H,86,96)/t38-,39-,48+,54+,55+,56+,57+,58+,59+,61+,71+/m1/s1
InChIKeyTYAQBURXLGATKD-RQHUMLBISA-N
MW1401.56 g/mol
LogP1.61
Rot. Bonds13

About N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide

N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide (PubChem CID 166611973) has the molecular formula C71H87F3N14O13 and a molecular weight of 1401.56 g/mol. Its IUPAC name is N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide.

Molecular Properties

Compound NameN-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide
PubChem CID166611973
Molecular FormulaC71H87F3N14O13
Molecular Weight1401.56 g/mol
Exact Mass1400.65
IUPAC NameN-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide
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(C)=O)CC(=O)NCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C71H87F3N14O13/c1-38-62(92)83-55(28-44-35-77-52-20-16-46(72)30-50(44)52)64(94)84-58(29-45-36-78-53-21-17-47(73)31-51(45)53)68(98)87-37-48(74)32-59(87)66(96)86-61(39(2)89)67(97)85-57(27-42-14-18-49(101-5)19-15-42)69(99)88-26-8-23-71(88,4)70(100)76-25-22-41-10-12-43(13-11-41)34-79-60(91)33-56(81-40(3)90)65(95)82-54(63(93)80-38)9-6-7-24-75/h10-21,30-31,35-36,38-39,48,54-59,61,77-78,89H,6-9,22-29,32-34,37,75H2,1-5H3,(H,76,100)(H,79,91)(H,80,93)(H,81,90)(H,82,95)(H,83,92)(H,84,94)(H,85,97)(H,86,96)/t38-,39-,48+,54+,55+,56+,57+,58+,59+,61+,71+/m1/s1
InChIKeyTYAQBURXLGATKD-RQHUMLBISA-N
XLogP1.61
TPSA389.58 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.56
LogP ≤ 51.61
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 N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide?
The IUPAC name of N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide (CID 166611973) is N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide.
What is the SMILES notation for N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide?
The canonical SMILES for N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide 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(C)=O)CC(=O)NCc3ccc(cc3)CCNC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide?
The InChIKey is TYAQBURXLGATKD-RQHUMLBISA-N. The full InChI is InChI=1S/C71H87F3N14O13/c1-38-62(92)83-55(28-44-35-77-52-20-16-46(72)30-50(44)52)64(94)84-58(29-45-36-78-53-21-17-47(73)31-51(45)53)68(98)87-37-48(74)32-59(87)66(96)86-61(39(2)89)67(97)85-57(27-42-14-18-49(101-5)19-15-42)69(99)88-26-8-23-71(88,4)70(100)76-25-22-41-10-12-43(13-11-41)34-79-60(91)33-56(81-40(3)90)65(95)82-54(63(93)80-38)9-6-7-24-75/h10-21,30-31,35-36,38-39,48,54-59,61,77-78,89H,6-9,22-29,32-34,37,75H2,1-5H3,(H,76,100)(H,79,91)(H,80,93)(H,81,90)(H,82,95)(H,83,92)(H,84,94)(H,85,97)(H,86,96)/t38-,39-,48+,54+,55+,56+,57+,58+,59+,61+,71+/m1/s1.
What are the key properties of N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide?
N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide has a molecular weight of 1401.56 g/mol, XLogP of 1.61, 13 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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-4,10,13,16,22,25,28,31,34,39-decazatetracyclo[39.2.2.06,10.018,22]pentatetraconta-1(44),41(45),42-trien-36-yl]acetamide is sourced from PubChem (CID 166611973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).