[4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

C61H94N6O11 — CID 174042844

IUPAC[4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
SMILESCCOCCN1CCN(c2ncc(CNC(=O)OC3CCC(CC[C@@H]4CC[C@H](C)/C=C(/C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)CC5CCCC(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)CC3)cn2)CC1
InChIInChI=1S/C61H94N6O11/c1-8-75-34-33-65-29-31-66(32-30-65)60-62-39-48(40-63-60)41-64-61(73)78-50-26-22-47(23-27-50)21-25-49-24-20-43(3)36-46(6)54(69)38-53(68)45(5)35-42(2)15-10-9-11-16-44(4)56(74-7)37-51-17-14-19-55(76-51)57(70)58(71)67-28-13-12-18-52(67)59(72)77-49/h9-11,15-16,36,39-40,42-43,45,47,49-52,54-56,69H,8,12-14,17-35,37-38,41H2,1-7H3,(H,64,73)/b11-9-,15-10-,44-16-,46-36-/t42-,43+,45-,47?,49+,50?,51?,52+,54+,55?,56+/m1/s1
InChIKeyAQJKVGPVCDNYAN-JQPUHYGVSA-N
MW1087.45 g/mol
LogP8.82
Rot. Bonds12

About [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate

[4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 174042844) has the molecular formula C61H94N6O11 and a molecular weight of 1087.45 g/mol. Its IUPAC name is [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Name[4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
PubChem CID174042844
Molecular FormulaC61H94N6O11
Molecular Weight1087.45 g/mol
Exact Mass1086.70
IUPAC Name[4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate
SMILESCCOCCN1CCN(c2ncc(CNC(=O)OC3CCC(CC[C@@H]4CC[C@H](C)/C=C(/C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)CC5CCCC(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)CC3)cn2)CC1
InChIInChI=1S/C61H94N6O11/c1-8-75-34-33-65-29-31-66(32-30-65)60-62-39-48(40-63-60)41-64-61(73)78-50-26-22-47(23-27-50)21-25-49-24-20-43(3)36-46(6)54(69)38-53(68)45(5)35-42(2)15-10-9-11-16-44(4)56(74-7)37-51-17-14-19-55(76-51)57(70)58(71)67-28-13-12-18-52(67)59(72)77-49/h9-11,15-16,36,39-40,42-43,45,47,49-52,54-56,69H,8,12-14,17-35,37-38,41H2,1-7H3,(H,64,73)/b11-9-,15-10-,44-16-,46-36-/t42-,43+,45-,47?,49+,50?,51?,52+,54+,55?,56+/m1/s1
InChIKeyAQJKVGPVCDNYAN-JQPUHYGVSA-N
XLogP8.82
TPSA199.26 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.45
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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,26E,28E,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-ethoxyethyl)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,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
The IUPAC name of [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate (CID 174042844) is [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate.
What is the SMILES notation for [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
The canonical SMILES for [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is CCOCCN1CCN(c2ncc(CNC(=O)OC3CCC(CC[C@@H]4CC[C@H](C)/C=C(/C)[C@@H](O)CC(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)CC5CCCC(O5)C(=O)C(=O)N5CCCC[C@H]5C(=O)O4)CC3)cn2)CC1.
What is the InChIKey of [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
The InChIKey is AQJKVGPVCDNYAN-JQPUHYGVSA-N. The full InChI is InChI=1S/C61H94N6O11/c1-8-75-34-33-65-29-31-66(32-30-65)60-62-39-48(40-63-60)41-64-61(73)78-50-26-22-47(23-27-50)21-25-49-24-20-43(3)36-46(6)54(69)38-53(68)45(5)35-42(2)15-10-9-11-16-44(4)56(74-7)37-51-17-14-19-55(76-51)57(70)58(71)67-28-13-12-18-52(67)59(72)77-49/h9-11,15-16,36,39-40,42-43,45,47,49-52,54-56,69H,8,12-14,17-35,37-38,41H2,1-7H3,(H,64,73)/b11-9-,15-10-,44-16-,46-36-/t42-,43+,45-,47?,49+,50?,51?,52+,54+,55?,56+/m1/s1.
What are the key properties of [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate?
[4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 1087.45 g/mol, XLogP of 8.82, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(9S,12R,15S,16E,18S,21R,23S,24E,26E,28E,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-ethoxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 174042844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).