[3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate

C57H74N6O17S — CID 58276781

IUPAC[3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate
SMILESC/C=C1\NC(=O)C(NC(=O)C(CCc2ccc(O)cc2)CC(=O)C(C)NC(=O)C(O)COS(C)(=O)=O)C(C)OC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2OC)CC1=O
InChIInChI=1S/C57H74N6O17S/c1-9-42-46(67)30-39-21-26-48(78-7)63(55(39)73)44(28-36-13-11-10-12-14-36)56(74)62(6)43(27-37-18-24-41(65)25-19-37)52(70)60-49(32(2)3)57(75)80-34(5)50(54(72)59-42)61-51(69)38(20-15-35-16-22-40(64)23-17-35)29-45(66)33(4)58-53(71)47(68)31-79-81(8,76)77/h9-14,16-19,22-25,32-34,38-39,43-44,47-50,64-65,68H,15,20-21,26-31H2,1-8H3,(H,58,71)(H,59,72)(H,60,70)(H,61,69)/b42-9-
InChIKeyCLINRAJAIIWBKV-FVPFAYHBSA-N
MW1147.31 g/mol
LogP1.89
Rot. Bonds19

About [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate

[3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate (PubChem CID 58276781) has the molecular formula C57H74N6O17S and a molecular weight of 1147.31 g/mol. Its IUPAC name is [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate
PubChem CID58276781
Molecular FormulaC57H74N6O17S
Molecular Weight1147.31 g/mol
Exact Mass1146.48
IUPAC Name[3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate
SMILESC/C=C1\NC(=O)C(NC(=O)C(CCc2ccc(O)cc2)CC(=O)C(C)NC(=O)C(O)COS(C)(=O)=O)C(C)OC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2OC)CC1=O
InChIInChI=1S/C57H74N6O17S/c1-9-42-46(67)30-39-21-26-48(78-7)63(55(39)73)44(28-36-13-11-10-12-14-36)56(74)62(6)43(27-37-18-24-41(65)25-19-37)52(70)60-49(32(2)3)57(75)80-34(5)50(54(72)59-42)61-51(69)38(20-15-35-16-22-40(64)23-17-35)29-45(66)33(4)58-53(71)47(68)31-79-81(8,76)77/h9-14,16-19,22-25,32-34,38-39,43-44,47-50,64-65,68H,15,20-21,26-31H2,1-8H3,(H,58,71)(H,59,72)(H,60,70)(H,61,69)/b42-9-
InChIKeyCLINRAJAIIWBKV-FVPFAYHBSA-N
XLogP1.89
TPSA330.75 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.31
LogP ≤ 51.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate?
The IUPAC name of [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate (CID 58276781) is [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate.
What is the SMILES notation for [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate?
The canonical SMILES for [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate is C/C=C1\NC(=O)C(NC(=O)C(CCc2ccc(O)cc2)CC(=O)C(C)NC(=O)C(O)COS(C)(=O)=O)C(C)OC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2OC)CC1=O.
What is the InChIKey of [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate?
The InChIKey is CLINRAJAIIWBKV-FVPFAYHBSA-N. The full InChI is InChI=1S/C57H74N6O17S/c1-9-42-46(67)30-39-21-26-48(78-7)63(55(39)73)44(28-36-13-11-10-12-14-36)56(74)62(6)43(27-37-18-24-41(65)25-19-37)52(70)60-49(32(2)3)57(75)80-34(5)50(54(72)59-42)61-51(69)38(20-15-35-16-22-40(64)23-17-35)29-45(66)33(4)58-53(71)47(68)31-79-81(8,76)77/h9-14,16-19,22-25,32-34,38-39,43-44,47-50,64-65,68H,15,20-21,26-31H2,1-8H3,(H,58,71)(H,59,72)(H,60,70)(H,61,69)/b42-9-.
What are the key properties of [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate?
[3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate has a molecular weight of 1147.31 g/mol, XLogP of 1.89, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[[(15Z)-2-benzyl-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14-tetrazabicyclo[16.3.1]docosan-12-yl]carbamoyl]-7-(4-hydroxyphenyl)-3-oxoheptan-2-yl]amino]-2-hydroxy-3-oxopropyl] methanesulfonate is sourced from PubChem (CID 58276781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).