4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one

C58H66N4O13 — CID 163176812

IUPAC4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one
SMILESCCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC1OOC(C(O)(Cc3ccc(O)c4ccc(O)cc34)C(O)C(O)C(O)CO)CCC3=CC(NC4CCCCC4)C4C=CC(C5CNC(=O)C5)C3C14O2
InChIInChI=1S/C58H66N4O13/c1-3-44-38-17-18-59-43(38)27-62(44)52-54-32(20-40-46(66)19-29(2)72-55(40)52)22-49-58(73-54)41-14-13-36(33-23-50(68)60-26-33)51(58)30(21-42(41)61-34-7-5-4-6-8-34)10-16-48(74-75-49)57(71,56(70)53(69)47(67)28-63)25-31-9-15-45(65)37-12-11-35(64)24-39(31)37/h9,11-15,17-21,24,27,33-34,36,41-42,47-49,51,53,56,59,61,63-65,67,69-71H,3-8,10,16,22-23,25-26,28H2,1-2H3,(H,60,68)
InChIKeyXOPIZFVMJJCOLE-UHFFFAOYSA-N
MW1027.18 g/mol
LogP5.49
Rot. Bonds12

About 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one

4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one (PubChem CID 163176812) has the molecular formula C58H66N4O13 and a molecular weight of 1027.18 g/mol. Its IUPAC name is 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one
PubChem CID163176812
Molecular FormulaC58H66N4O13
Molecular Weight1027.18 g/mol
Exact Mass1026.46
IUPAC Name4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one
SMILESCCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC1OOC(C(O)(Cc3ccc(O)c4ccc(O)cc34)C(O)C(O)C(O)CO)CCC3=CC(NC4CCCCC4)C4C=CC(C5CNC(=O)C5)C3C14O2
InChIInChI=1S/C58H66N4O13/c1-3-44-38-17-18-59-43(38)27-62(44)52-54-32(20-40-46(66)19-29(2)72-55(40)52)22-49-58(73-54)41-14-13-36(33-23-50(68)60-26-33)51(58)30(21-42(41)61-34-7-5-4-6-8-34)10-16-48(74-75-49)57(71,56(70)53(69)47(67)28-63)25-31-9-15-45(65)37-12-11-35(64)24-39(31)37/h9,11-15,17-21,24,27,33-34,36,41-42,47-49,51,53,56,59,61,63-65,67,69-71H,3-8,10,16,22-23,25-26,28H2,1-2H3,(H,60,68)
InChIKeyXOPIZFVMJJCOLE-UHFFFAOYSA-N
XLogP5.49
TPSA261.36 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001027.18
LogP ≤ 55.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one?
The IUPAC name of 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one (CID 163176812) is 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one is CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC1OOC(C(O)(Cc3ccc(O)c4ccc(O)cc34)C(O)C(O)C(O)CO)CCC3=CC(NC4CCCCC4)C4C=CC(C5CNC(=O)C5)C3C14O2.
What is the InChIKey of 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one?
The InChIKey is XOPIZFVMJJCOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N4O13/c1-3-44-38-17-18-59-43(38)27-62(44)52-54-32(20-40-46(66)19-29(2)72-55(40)52)22-49-58(73-54)41-14-13-36(33-23-50(68)60-26-33)51(58)30(21-42(41)61-34-7-5-4-6-8-34)10-16-48(74-75-49)57(71,56(70)53(69)47(67)28-63)25-31-9-15-45(65)37-12-11-35(64)24-39(31)37/h9,11-15,17-21,24,27,33-34,36,41-42,47-49,51,53,56,59,61,63-65,67,69-71H,3-8,10,16,22-23,25-26,28H2,1-2H3,(H,60,68).
What are the key properties of 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one?
4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one has a molecular weight of 1027.18 g/mol, XLogP of 5.49, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 163176812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).