(12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone

C64H70F2I2N14O11 — CID 170150549

IUPAC(12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone
SMILESCN1C(=O)[C@H](Cc2cn(I)c3ccc(F)cc23)NC(=O)CNC(=O)CNC(=O)CCCCNC(=O)COc2ccc(cc2)CCNC(=O)C2CCCN2C(=O)[C@@H](Cc2ccccc2)N(I)C(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C64H70F2I2N14O11/c1-79-53(26-40-30-72-48-18-14-42(65)27-46(40)48)61(89)75-34-58(86)78-50(29-44-31-69-37-76-44)63(91)82(68)54(24-39-8-3-2-4-9-39)64(92)80-23-7-10-52(80)60(88)71-22-20-38-12-16-45(17-13-38)93-36-59(87)70-21-6-5-11-55(83)73-32-56(84)74-33-57(85)77-49(62(79)90)25-41-35-81(67)51-19-15-43(66)28-47(41)51/h2-4,8-9,12-19,27-28,30-31,35,37,49-50,52-54,72H,5-7,10-11,20-26,29,32-34,36H2,1H3,(H,69,76)(H,70,87)(H,71,88)(H,73,83)(H,74,84)(H,75,89)(H,77,85)(H,78,86)/t49-,50-,52?,53-,54+/m0/s1
InChIKeyNYBXGLFLFQYZES-IWDMQFGRSA-N
MW1503.15 g/mol
LogP3.31
Rot. Bonds8

About (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone

(12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone (PubChem CID 170150549) has the molecular formula C64H70F2I2N14O11 and a molecular weight of 1503.15 g/mol. Its IUPAC name is (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone.

Molecular Properties

Compound Name(12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone
PubChem CID170150549
Molecular FormulaC64H70F2I2N14O11
Molecular Weight1503.15 g/mol
Exact Mass1502.34
IUPAC Name(12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone
SMILESCN1C(=O)[C@H](Cc2cn(I)c3ccc(F)cc23)NC(=O)CNC(=O)CNC(=O)CCCCNC(=O)COc2ccc(cc2)CCNC(=O)C2CCCN2C(=O)[C@@H](Cc2ccccc2)N(I)C(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C64H70F2I2N14O11/c1-79-53(26-40-30-72-48-18-14-42(65)27-46(40)48)61(89)75-34-58(86)78-50(29-44-31-69-37-76-44)63(91)82(68)54(24-39-8-3-2-4-9-39)64(92)80-23-7-10-52(80)60(88)71-22-20-38-12-16-45(17-13-38)93-36-59(87)70-21-6-5-11-55(83)73-32-56(84)74-33-57(85)77-49(62(79)90)25-41-35-81(67)51-19-15-43(66)28-47(41)51/h2-4,8-9,12-19,27-28,30-31,35,37,49-50,52-54,72H,5-7,10-11,20-26,29,32-34,36H2,1H3,(H,69,76)(H,70,87)(H,71,88)(H,73,83)(H,74,84)(H,75,89)(H,77,85)(H,78,86)/t49-,50-,52?,53-,54+/m0/s1
InChIKeyNYBXGLFLFQYZES-IWDMQFGRSA-N
XLogP3.31
TPSA323.26 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.15
LogP ≤ 53.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone?
The IUPAC name of (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone (CID 170150549) is (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone.
What is the SMILES notation for (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone?
The canonical SMILES for (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone is CN1C(=O)[C@H](Cc2cn(I)c3ccc(F)cc23)NC(=O)CNC(=O)CNC(=O)CCCCNC(=O)COc2ccc(cc2)CCNC(=O)C2CCCN2C(=O)[C@@H](Cc2ccccc2)N(I)C(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccc(F)cc12.
What is the InChIKey of (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone?
The InChIKey is NYBXGLFLFQYZES-IWDMQFGRSA-N. The full InChI is InChI=1S/C64H70F2I2N14O11/c1-79-53(26-40-30-72-48-18-14-42(65)27-46(40)48)61(89)75-34-58(86)78-50(29-44-31-69-37-76-44)63(91)82(68)54(24-39-8-3-2-4-9-39)64(92)80-23-7-10-52(80)60(88)71-22-20-38-12-16-45(17-13-38)93-36-59(87)70-21-6-5-11-55(83)73-32-56(84)74-33-57(85)77-49(62(79)90)25-41-35-81(67)51-19-15-43(66)28-47(41)51/h2-4,8-9,12-19,27-28,30-31,35,37,49-50,52-54,72H,5-7,10-11,20-26,29,32-34,36H2,1H3,(H,69,76)(H,70,87)(H,71,88)(H,73,83)(H,74,84)(H,75,89)(H,77,85)(H,78,86)/t49-,50-,52?,53-,54+/m0/s1.
What are the key properties of (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone?
(12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone has a molecular weight of 1503.15 g/mol, XLogP of 3.31, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15S,21S,24S)-12-benzyl-21-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluoro-1-iodoindol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-13-iodo-22-methyl-40-oxa-4,10,13,16,19,22,25,28,31,37-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-triene-5,11,14,17,20,23,26,29,32,38-decone is sourced from PubChem (CID 170150549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).