[(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate

C88H130N10O19 — CID 170144457

IUPAC[(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate
SMILESCOC(CC1CC[C@@H](C)[C@](ON2CCCCC2)(C(=O)C=O)O1)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(O)/C(C)=C/C(C)CCC(CCC1CCC(NCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)ccc3C2)CC1)OC=O
InChIInChI=1S/C88H130N10O19/c1-62(14-10-8-11-15-64(3)80(105-7)54-75-27-17-67(6)88(116-75,81(103)58-99)117-97-32-12-9-13-33-97)50-65(4)77(101)55-78(102)66(5)51-63(2)16-26-74(114-61-100)28-21-68-19-24-73(25-20-68)91-31-35-106-36-37-107-38-39-108-40-41-109-42-43-110-44-45-111-46-47-112-48-49-113-59-82(104)96-34-30-70-52-69(18-22-72(70)57-96)56-98-86-83(85(89)92-60-93-86)84(95-98)71-23-29-79-76(53-71)94-87(90)115-79/h8,10-11,14-15,18,22-23,29,51-53,58,60-63,65,67-68,73-75,78,80,91,102H,9,12-13,16-17,19-21,24-28,30-50,54-57,59H2,1-7H3,(H2,90,94)(H2,89,92,93)/b11-8+,14-10+,64-15+,66-51+/t62?,63?,65?,67-,68?,73?,74?,75?,78?,80?,88+/m1/s1
InChIKeyHCRSJQKAQOMQOH-OVFALMQTSA-N
MW1632.06 g/mol
LogP10.84
Rot. Bonds56

About [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate

[(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate (PubChem CID 170144457) has the molecular formula C88H130N10O19 and a molecular weight of 1632.06 g/mol. Its IUPAC name is [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate.

Molecular Properties

Compound Name[(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate
PubChem CID170144457
Molecular FormulaC88H130N10O19
Molecular Weight1632.06 g/mol
Exact Mass1630.95
IUPAC Name[(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate
SMILESCOC(CC1CC[C@@H](C)[C@](ON2CCCCC2)(C(=O)C=O)O1)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(O)/C(C)=C/C(C)CCC(CCC1CCC(NCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)ccc3C2)CC1)OC=O
InChIInChI=1S/C88H130N10O19/c1-62(14-10-8-11-15-64(3)80(105-7)54-75-27-17-67(6)88(116-75,81(103)58-99)117-97-32-12-9-13-33-97)50-65(4)77(101)55-78(102)66(5)51-63(2)16-26-74(114-61-100)28-21-68-19-24-73(25-20-68)91-31-35-106-36-37-107-38-39-108-40-41-109-42-43-110-44-45-111-46-47-112-48-49-113-59-82(104)96-34-30-70-52-69(18-22-72(70)57-96)56-98-86-83(85(89)92-60-93-86)84(95-98)71-23-29-79-76(53-71)94-87(90)115-79/h8,10-11,14-15,18,22-23,29,51-53,58,60-63,65,67-68,73-75,78,80,91,102H,9,12-13,16-17,19-21,24-28,30-50,54-57,59H2,1-7H3,(H2,90,94)(H2,89,92,93)/b11-8+,14-10+,64-15+,66-51+/t62?,63?,65?,67-,68?,73?,74?,75?,78?,80?,88+/m1/s1
InChIKeyHCRSJQKAQOMQOH-OVFALMQTSA-N
XLogP10.84
TPSA356.52 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds56
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.06
LogP ≤ 510.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate?
The IUPAC name of [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate (CID 170144457) is [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate.
What is the SMILES notation for [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate?
The canonical SMILES for [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate is COC(CC1CC[C@@H](C)[C@](ON2CCCCC2)(C(=O)C=O)O1)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)CC(O)/C(C)=C/C(C)CCC(CCC1CCC(NCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)ccc3C2)CC1)OC=O.
What is the InChIKey of [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate?
The InChIKey is HCRSJQKAQOMQOH-OVFALMQTSA-N. The full InChI is InChI=1S/C88H130N10O19/c1-62(14-10-8-11-15-64(3)80(105-7)54-75-27-17-67(6)88(116-75,81(103)58-99)117-97-32-12-9-13-33-97)50-65(4)77(101)55-78(102)66(5)51-63(2)16-26-74(114-61-100)28-21-68-19-24-73(25-20-68)91-31-35-106-36-37-107-38-39-108-40-41-109-42-43-110-44-45-111-46-47-112-48-49-113-59-82(104)96-34-30-70-52-69(18-22-72(70)57-96)56-98-86-83(85(89)92-60-93-86)84(95-98)71-23-29-79-76(53-71)94-87(90)115-79/h8,10-11,14-15,18,22-23,29,51-53,58,60-63,65,67-68,73-75,78,80,91,102H,9,12-13,16-17,19-21,24-28,30-50,54-57,59H2,1-7H3,(H2,90,94)(H2,89,92,93)/b11-8+,14-10+,64-15+,66-51+/t62?,63?,65?,67-,68?,73?,74?,75?,78?,80?,88+/m1/s1.
What are the key properties of [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate?
[(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate has a molecular weight of 1632.06 g/mol, XLogP of 10.84, 56 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E,15E,17E,19E)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-22-[(5R,6S)-5-methyl-6-oxaldehydoyl-6-piperidin-1-yloxyoxan-2-yl]-11-oxodocosa-7,15,17,19-tetraen-3-yl] formate is sourced from PubChem (CID 170144457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).