propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate

C45H48N6O13 — CID 139185205

IUPACpropan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate
SMILESCC(C)=O.COC(=O)c1ccc2cc1NC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)OC)c(c1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)OC)c(c1)NC(=O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C42H42N6O12.C3H6O/c1-58-40(55)25-13-10-22-19-28(25)43-34(49)31-7-4-16-46(31)38(53)23-11-14-26(41(56)59-2)29(20-23)45-36(51)33-9-6-18-48(33)39(54)24-12-15-27(42(57)60-3)30(21-24)44-35(50)32-8-5-17-47(32)37(22)52;1-3(2)4/h10-15,19-21,31-33H,4-9,16-18H2,1-3H3,(H,43,49)(H,44,50)(H,45,51);1-2H3/t31-,32-,33-;/m0./s1
InChIKeyBZKCYWHCZPZJFB-ZVJUSMSMSA-N
MW880.91 g/mol
LogP3.68
Rot. Bonds3

About propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate

propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate (PubChem CID 139185205) has the molecular formula C45H48N6O13 and a molecular weight of 880.91 g/mol. Its IUPAC name is propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate.

Molecular Properties

Compound Namepropan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate
PubChem CID139185205
Molecular FormulaC45H48N6O13
Molecular Weight880.91 g/mol
Exact Mass880.33
IUPAC Namepropan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate
SMILESCC(C)=O.COC(=O)c1ccc2cc1NC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)OC)c(c1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)OC)c(c1)NC(=O)[C@@H]1CCCN1C2=O
InChIInChI=1S/C42H42N6O12.C3H6O/c1-58-40(55)25-13-10-22-19-28(25)43-34(49)31-7-4-16-46(31)38(53)23-11-14-26(41(56)59-2)29(20-23)45-36(51)33-9-6-18-48(33)39(54)24-12-15-27(42(57)60-3)30(21-24)44-35(50)32-8-5-17-47(32)37(22)52;1-3(2)4/h10-15,19-21,31-33H,4-9,16-18H2,1-3H3,(H,43,49)(H,44,50)(H,45,51);1-2H3/t31-,32-,33-;/m0./s1
InChIKeyBZKCYWHCZPZJFB-ZVJUSMSMSA-N
XLogP3.68
TPSA244.20 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.91
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate with MolForge

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Related Compounds

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CID 109448
Dimethyl 2-(2-(benzyl(methyl)amino)acetamido)terephthalate
CID 2133553
Dimethyl 2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 2998756
methyl 2-{[2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoyl]amino}benzoate
CID 16020773
dimethyl 2-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoyl]amino}terephthalate
CID 2789923
1,4-Dimethyl 2-(2-(1-(((4-((2-(2-(2-(methoxycarbonyl)phenyl)diazenyl)-1,3-dioxobutyl)amino)phenyl)amino)carbonyl)-2-oxopropyl)diazenyl)-1,4-benzenedicarboxylate
CID 3018804
benzyl (E,4S)-4-[[2-[[(2R)-2-[(3-fluorobenzoyl)amino]propanoyl]amino]benzoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 170050817
Methyl 2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzoate
CID 16345569
methyl 2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoyl]amino]benzoate
CID 102036298
tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677885
Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-4-(2-(pyrrolidin-1-yl)ethyl)benzoate
CID 126480578
tert-butyl (2S)-2-[[2-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 134833210

Frequently Asked Questions

What is the IUPAC name of propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate?
The IUPAC name of propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate (CID 139185205) is propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate.
What is the SMILES notation for propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate?
The canonical SMILES for propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate is CC(C)=O.COC(=O)c1ccc2cc1NC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)OC)c(c1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)OC)c(c1)NC(=O)[C@@H]1CCCN1C2=O.
What is the InChIKey of propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate?
The InChIKey is BZKCYWHCZPZJFB-ZVJUSMSMSA-N. The full InChI is InChI=1S/C42H42N6O12.C3H6O/c1-58-40(55)25-13-10-22-19-28(25)43-34(49)31-7-4-16-46(31)38(53)23-11-14-26(41(56)59-2)29(20-23)45-36(51)33-9-6-18-48(33)39(54)24-12-15-27(42(57)60-3)30(21-24)44-35(50)32-8-5-17-47(32)37(22)52;1-3(2)4/h10-15,19-21,31-33H,4-9,16-18H2,1-3H3,(H,43,49)(H,44,50)(H,45,51);1-2H3/t31-,32-,33-;/m0./s1.
What are the key properties of propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate?
propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate has a molecular weight of 880.91 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;trimethyl (7S,20S,33S)-2,8,15,21,28,34-hexaoxo-3,9,16,22,29,35-hexazaheptacyclo[34.3.1.110,14.123,27.03,7.016,20.029,33]dotetraconta-1(40),10,12,14(42),23,25,27(41),36,38-nonaene-11,24,37-tricarboxylate is sourced from PubChem (CID 139185205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).