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

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

[4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 174100525) has the molecular formula C84H122N14O16 and a molecular weight of 1583.98 g/mol. Its IUPAC name is [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Name	[4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
PubChem CID	174100525
Molecular Formula	C84H122N14O16
Molecular Weight	1583.98 g/mol
Exact Mass	1582.92
IUPAC Name	[4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]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(CCOCCOCCOCCOCCC(=O)NCCCCn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)CC4)nc3)CC2)CC[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/C84H122N14O16/c1-56-15-8-7-9-16-58(3)73(106-6)50-66-17-14-19-72(111-66)77(102)80(103)97-32-12-10-18-68(97)81(104)112-64(25-20-57(2)48-60(5)70(100)51-69(99)59(4)47-56)26-21-61-22-27-65(28-23-61)113-84(105)90-54-62-52-88-83(89-53-62)96-36-34-95(35-37-96)38-40-108-42-44-110-46-45-109-43-41-107-39-30-74(101)87-31-11-13-33-98-79-75(78(85)91-55-92-79)76(94-98)63-24-29-71-67(49-63)93-82(86)114-71/h7-9,15-16,24,29,48-49,52-53,55-57,59,61,64-66,68,70,72-73,100H,10-14,17-23,25-28,30-47,50-51,54H2,1-6H3,(H2,86,93)(H,87,101)(H,90,105)(H2,85,91,92)/b9-7?,15-8-,58-16?,60-48-/t56-,57+,59-,61?,64+,65?,66?,68+,70+,72?,73+/m1/s1
InChIKey	DXMLYOTUMSLUKI-XZDBWDEZSA-N
XLogP	9.95
TPSA	377.72 Å²
H-Bond Donors	5
H-Bond Acceptors	27
Rotatable Bonds	29
Heavy Atoms	114
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.98
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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

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Related Compounds

Frequently Asked Questions

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

The IUPAC name of [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 174100525) is [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

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

The canonical SMILES for [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]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(CCOCCOCCOCCOCCC(=O)NCCCCn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)CC4)nc3)CC2)CC[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,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?

The InChIKey is DXMLYOTUMSLUKI-XZDBWDEZSA-N. The full InChI is InChI=1S/C84H122N14O16/c1-56-15-8-7-9-16-58(3)73(106-6)50-66-17-14-19-72(111-66)77(102)80(103)97-32-12-10-18-68(97)81(104)112-64(25-20-57(2)48-60(5)70(100)51-69(99)59(4)47-56)26-21-61-22-27-65(28-23-61)113-84(105)90-54-62-52-88-83(89-53-62)96-36-34-95(35-37-96)38-40-108-42-44-110-46-45-109-43-41-107-39-30-74(101)87-31-11-13-33-98-79-75(78(85)91-55-92-79)76(94-98)63-24-29-71-67(49-63)93-82(86)114-71/h7-9,15-16,24,29,48-49,52-53,55-57,59,61,64-66,68,70,72-73,100H,10-14,17-23,25-28,30-47,50-51,54H2,1-6H3,(H2,86,93)(H,87,101)(H,90,105)(H2,85,91,92)/b9-7?,15-8-,58-16?,60-48-/t56-,57+,59-,61?,64+,65?,66?,68+,70+,72?,73+/m1/s1.

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

Where does this data come from?

All data for [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,30S)-18-hydroxy-30-methoxy-15,17,21,23,29-pentamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]ethyl]cyclohexyl] N-[[2-[4-[2-[2-[2-[2-[3-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 174100525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).