[4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

[4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 174100439) has the molecular formula C93H121N17O17 and a molecular weight of 1749.09 g/mol. Its IUPAC name is [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Name	[4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
PubChem CID	174100439
Molecular Formula	C93H121N17O17
Molecular Weight	1749.09 g/mol
Exact Mass	1747.91
IUPAC Name	[4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
SMILES	CO[C@H]1CC2CCCC(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC2CCC(OC(=O)NCc3cnc(N4CCN(c5ncc(C(=O)NCCOCCOCCOCCC(=O)N6CCc7cc(Cn8nc(-c9ccc%10oc(N)nc%10c9)c9c(N)ncnc98)ccc7C6)cn5)CC4)nc3)CC2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C
InChI	InChI=1S/C93H121N17O17/c1-58-13-8-7-9-14-59(2)80(120-6)48-71-15-12-17-79(124-71)84(115)88(117)109-31-11-10-16-74(109)89(118)125-72(47-75(111)61(4)44-62(5)77(113)49-76(112)60(3)43-58)26-21-63-19-24-70(25-20-63)126-93(119)101-52-65-50-97-91(98-51-65)106-33-35-107(36-34-106)92-99-53-69(54-100-92)87(116)96-30-38-122-40-42-123-41-39-121-37-29-81(114)108-32-28-66-45-64(18-22-68(66)56-108)55-110-86-82(85(94)102-57-103-86)83(105-110)67-23-27-78-73(46-67)104-90(95)127-78/h7-9,13-14,18,22-23,27,44-46,50-51,53-54,57-58,60-61,63,70-72,74,77,79-80,113H,10-12,15-17,19-21,24-26,28-43,47-49,52,55-56H2,1-6H3,(H2,95,104)(H,96,116)(H,101,119)(H2,94,102,103)/b9-7?,13-8-,59-14?,62-44-/t58-,60-,61-,63?,70?,71?,72-,74+,77+,79?,80+/m1/s1
InChIKey	ABQKKLZZGJZBEF-OIDOWPKTSA-N
XLogP	9.87
TPSA	431.65 Å²
H-Bond Donors	5
H-Bond Acceptors	30
Rotatable Bonds	25
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.09
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Analyze [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The IUPAC name of [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 174100439) is [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

What is the SMILES notation for [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The canonical SMILES for [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CO[C@H]1CC2CCCC(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC2CCC(OC(=O)NCc3cnc(N4CCN(c5ncc(C(=O)NCCOCCOCCOCCC(=O)N6CCc7cc(Cn8nc(-c9ccc%10oc(N)nc%10c9)c9c(N)ncnc98)ccc7C6)cn5)CC4)nc3)CC2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C\C=CC=C1C.

What is the InChIKey of [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is ABQKKLZZGJZBEF-OIDOWPKTSA-N. The full InChI is InChI=1S/C93H121N17O17/c1-58-13-8-7-9-14-59(2)80(120-6)48-71-15-12-17-79(124-71)84(115)88(117)109-31-11-10-16-74(109)89(118)125-72(47-75(111)61(4)44-62(5)77(113)49-76(112)60(3)43-58)26-21-63-19-24-70(25-20-63)126-93(119)101-52-65-50-97-91(98-51-65)106-33-35-107(36-34-106)92-99-53-69(54-100-92)87(116)96-30-38-122-40-42-123-41-39-121-37-29-81(114)108-32-28-66-45-64(18-22-68(66)56-108)55-110-86-82(85(94)102-57-103-86)83(105-110)67-23-27-78-73(46-67)104-90(95)127-78/h7-9,13-14,18,22-23,27,44-46,50-51,53-54,57-58,60-61,63,70-72,74,77,79-80,113H,10-12,15-17,19-21,24-26,28-43,47-49,52,55-56H2,1-6H3,(H2,95,104)(H,96,116)(H,101,119)(H2,94,102,103)/b9-7?,13-8-,59-14?,62-44-/t58-,60-,61-,63?,70?,71?,72-,74+,77+,79?,80+/m1/s1.

What are the key properties of [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

Where does this data come from?

All data for [4-[2-[(9S,12R,15R,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[5-[2-[2-[2-[3-[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]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 174100439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).