[(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate

C91H134N10O20 — CID 170104120

IUPAC[(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
SMILESCO[C@@H](CC1CCCC(C(=O)C(=O)N2CCCCC2)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)C[C@H](O)/C(C)=C/[C@@H](C)CC[C@@H](CCC1CCC(OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N(C)C)ncnc54)ccc3C2)CC1)OC=O
InChIInChI=1S/C91H134N10O20/c1-64(16-11-9-12-17-66(3)82(109-8)58-76-18-15-19-81(119-76)86(106)89(107)99-35-13-10-14-36-99)54-67(4)78(103)59-79(104)68(5)55-65(2)20-27-74(118-63-102)28-22-69-23-29-75(30-24-69)120-91(108)93-34-39-111-41-43-113-45-47-115-49-51-117-53-52-116-50-48-114-46-44-112-42-40-110-38-33-83(105)100-37-32-71-56-70(21-25-73(71)61-100)60-101-88-84(87(98(6)7)94-62-95-88)85(97-101)72-26-31-80-77(57-72)96-90(92)121-80/h9,11-12,16-17,21,25-26,31,55-57,62-65,67,69,74-76,79,81-82,104H,10,13-15,18-20,22-24,27-30,32-54,58-61H2,1-8H3,(H2,92,96)(H,93,108)/b12-9+,16-11+,66-17+,68-55+/t64-,65+,67-,69?,74+,75?,76?,79+,81?,82+/m1/s1
InChIKeyBZTLUUZGPQSDFM-IMPBXGMDSA-N
MW1688.12 g/mol
LogP11.67
Rot. Bonds56

About [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate

[(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate (PubChem CID 170104120) has the molecular formula C91H134N10O20 and a molecular weight of 1688.12 g/mol. Its IUPAC name is [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate.

Molecular Properties

Compound Name[(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
PubChem CID170104120
Molecular FormulaC91H134N10O20
Molecular Weight1688.12 g/mol
Exact Mass1686.98
IUPAC Name[(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
SMILESCO[C@@H](CC1CCCC(C(=O)C(=O)N2CCCCC2)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)C[C@H](O)/C(C)=C/[C@@H](C)CC[C@@H](CCC1CCC(OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N(C)C)ncnc54)ccc3C2)CC1)OC=O
InChIInChI=1S/C91H134N10O20/c1-64(16-11-9-12-17-66(3)82(109-8)58-76-18-15-19-81(119-76)86(106)89(107)99-35-13-10-14-36-99)54-67(4)78(103)59-79(104)68(5)55-65(2)20-27-74(118-63-102)28-22-69-23-29-75(30-24-69)120-91(108)93-34-39-111-41-43-113-45-47-115-49-51-117-53-52-116-50-48-114-46-44-112-42-40-110-38-33-83(105)100-37-32-71-56-70(21-25-73(71)61-100)60-101-88-84(87(98(6)7)94-62-95-88)85(97-101)72-26-31-80-77(57-72)96-90(92)121-80/h9,11-12,16-17,21,25-26,31,55-57,62-65,67,69,74-76,79,81-82,104H,10,13-15,18-20,22-24,27-30,32-54,58-61H2,1-8H3,(H2,92,96)(H,93,108)/b12-9+,16-11+,66-17+,68-55+/t64-,65+,67-,69?,74+,75?,76?,79+,81?,82+/m1/s1
InChIKeyBZTLUUZGPQSDFM-IMPBXGMDSA-N
XLogP11.67
TPSA350.81 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds56
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.12
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

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 [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?
The IUPAC name of [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate (CID 170104120) is [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate.
What is the SMILES notation for [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?
The canonical SMILES for [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate is CO[C@@H](CC1CCCC(C(=O)C(=O)N2CCCCC2)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)C[C@H](O)/C(C)=C/[C@@H](C)CC[C@@H](CCC1CCC(OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N2CCc3cc(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N(C)C)ncnc54)ccc3C2)CC1)OC=O.
What is the InChIKey of [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?
The InChIKey is BZTLUUZGPQSDFM-IMPBXGMDSA-N. The full InChI is InChI=1S/C91H134N10O20/c1-64(16-11-9-12-17-66(3)82(109-8)58-76-18-15-19-81(119-76)86(106)89(107)99-35-13-10-14-36-99)54-67(4)78(103)59-79(104)68(5)55-65(2)20-27-74(118-63-102)28-22-69-23-29-75(30-24-69)120-91(108)93-34-39-111-41-43-113-45-47-115-49-51-117-53-52-116-50-48-114-46-44-112-42-40-110-38-33-83(105)100-37-32-71-56-70(21-25-73(71)61-100)60-101-88-84(87(98(6)7)94-62-95-88)85(97-101)72-26-31-80-77(57-72)96-90(92)121-80/h9,11-12,16-17,21,25-26,31,55-57,62-65,67,69,74-76,79,81-82,104H,10,13-15,18-20,22-24,27-30,32-54,58-61H2,1-8H3,(H2,92,96)(H,93,108)/b12-9+,16-11+,66-17+,68-55+/t64-,65+,67-,69?,74+,75?,76?,79+,81?,82+/m1/s1.
What are the key properties of [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate?
[(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate has a molecular weight of 1688.12 g/mol, XLogP of 11.67, 56 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate is sourced from PubChem (CID 170104120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).