4-[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-7-(methylamino)-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

C53H58N4O13 — CID 163128129

IUPAC4-[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-7-(methylamino)-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(NC)C4C=CC(C5CNC(=O)C5)C3C14O2
InChIInChI=1S/C53H58N4O13/c1-4-39-33-13-14-55-38(33)23-57(39)47-49-28(16-35-41(61)15-25(2)67-50(35)47)18-44-53(68-49)36-10-9-31(29-19-45(63)56-22-29)46(53)26(17-37(36)54-3)6-12-43(69-70-44)52(66,51(65)48(64)42(62)24-58)21-27-5-11-40(60)32-8-7-30(59)20-34(27)32/h5,7-11,13-17,20,23,29,31,36-37,42-44,46,48,51,54-55,58-60,62,64-66H,4,6,12,18-19,21-22,24H2,1-3H3,(H,56,63)
InChIKeyFBYWKIRSNADWER-UHFFFAOYSA-N
MW959.06 g/mol
LogP3.78
Rot. Bonds11

About 4-[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-7-(methylamino)-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-[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-7-(methylamino)-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 163128129) has the molecular formula C53H58N4O13 and a molecular weight of 959.06 g/mol. Its IUPAC name is 4-[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-7-(methylamino)-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-[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-7-(methylamino)-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 CID163128129
Molecular FormulaC53H58N4O13
Molecular Weight959.06 g/mol
Exact Mass958.40
IUPAC Name4-[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-7-(methylamino)-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(NC)C4C=CC(C5CNC(=O)C5)C3C14O2
InChIInChI=1S/C53H58N4O13/c1-4-39-33-13-14-55-38(33)23-57(39)47-49-28(16-35-41(61)15-25(2)67-50(35)47)18-44-53(68-49)36-10-9-31(29-19-45(63)56-22-29)46(53)26(17-37(36)54-3)6-12-43(69-70-44)52(66,51(65)48(64)42(62)24-58)21-27-5-11-40(60)32-8-7-30(59)20-34(27)32/h5,7-11,13-17,20,23,29,31,36-37,42-44,46,48,51,54-55,58-60,62,64-66H,4,6,12,18-19,21-22,24H2,1-3H3,(H,56,63)
InChIKeyFBYWKIRSNADWER-UHFFFAOYSA-N
XLogP3.78
TPSA261.36 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.06
LogP ≤ 53.78
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-[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-7-(methylamino)-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-[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-7-(methylamino)-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-[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-7-(methylamino)-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 163128129) is 4-[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-7-(methylamino)-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-[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-7-(methylamino)-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-[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-7-(methylamino)-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(NC)C4C=CC(C5CNC(=O)C5)C3C14O2.
What is the InChIKey of 4-[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-7-(methylamino)-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 FBYWKIRSNADWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N4O13/c1-4-39-33-13-14-55-38(33)23-57(39)47-49-28(16-35-41(61)15-25(2)67-50(35)47)18-44-53(68-49)36-10-9-31(29-19-45(63)56-22-29)46(53)26(17-37(36)54-3)6-12-43(69-70-44)52(66,51(65)48(64)42(62)24-58)21-27-5-11-40(60)32-8-7-30(59)20-34(27)32/h5,7-11,13-17,20,23,29,31,36-37,42-44,46,48,51,54-55,58-60,62,64-66H,4,6,12,18-19,21-22,24H2,1-3H3,(H,56,63).
What are the key properties of 4-[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-7-(methylamino)-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-[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-7-(methylamino)-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 959.06 g/mol, XLogP of 3.78, 11 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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-7-(methylamino)-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 163128129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).