methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

C53H63N3O9 — CID 71262512

IUPACmethyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OCNCCO)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C53H63N3O9/c1-29(2)13-12-20-51(8)21-19-35-45(63-51)34(17-16-30(3)4)47-40(46(35)62-28-55-24-26-57)43-41-38(39-42(56(43)25-23-54)32-14-10-11-15-33(32)44(39)58)36-27-37-50(6,7)65-52(48(36)59,53(37,41)64-47)22-18-31(5)49(60)61-9/h10-11,13-16,18-19,21,36-38,55,57H,12,17,20,22-28,54H2,1-9H3/b31-18-
InChIKeyKUXXWZZEOTZORD-MNBJERMJSA-N
MW886.10 g/mol
LogP7.64
Rot. Bonds15

About methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate

methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (PubChem CID 71262512) has the molecular formula C53H63N3O9 and a molecular weight of 886.10 g/mol. Its IUPAC name is methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
PubChem CID71262512
Molecular FormulaC53H63N3O9
Molecular Weight886.10 g/mol
Exact Mass885.46
IUPAC Namemethyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OCNCCO)c14)C=CC(C)(CCC=C(C)C)O2
InChIInChI=1S/C53H63N3O9/c1-29(2)13-12-20-51(8)21-19-35-45(63-51)34(17-16-30(3)4)47-40(46(35)62-28-55-24-26-57)43-41-38(39-42(56(43)25-23-54)32-14-10-11-15-33(32)44(39)58)36-27-37-50(6,7)65-52(48(36)59,53(37,41)64-47)22-18-31(5)49(60)61-9/h10-11,13-16,18-19,21,36-38,55,57H,12,17,20,22-28,54H2,1-9H3/b31-18-
InChIKeyKUXXWZZEOTZORD-MNBJERMJSA-N
XLogP7.64
TPSA158.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.10
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate (CID 71262512) is methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N(CCN)C4=C1C32Oc1c(CC=C(C)C)c2c(c(OCNCCO)c14)C=CC(C)(CCC=C(C)C)O2.
What is the InChIKey of methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
The InChIKey is KUXXWZZEOTZORD-MNBJERMJSA-N. The full InChI is InChI=1S/C53H63N3O9/c1-29(2)13-12-20-51(8)21-19-35-45(63-51)34(17-16-30(3)4)47-40(46(35)62-28-55-24-26-57)43-41-38(39-42(56(43)25-23-54)32-14-10-11-15-33(32)44(39)58)36-27-37-50(6,7)65-52(48(36)59,53(37,41)64-47)22-18-31(5)49(60)61-9/h10-11,13-16,18-19,21,36-38,55,57H,12,17,20,22-28,54H2,1-9H3/b31-18-.
What are the key properties of methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate?
methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate has a molecular weight of 886.10 g/mol, XLogP of 7.64, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[18-(2-aminoethyl)-21-[(2-hydroxyethylamino)methoxy]-4,4,25-trimethyl-28-(3-methylbut-2-enyl)-25-(4-methylpent-3-enyl)-10,32-dioxo-3,26,30-trioxa-18-azanonacyclo[17.11.1.12,7.01,5.08,31.09,17.011,16.020,29.022,27]dotriaconta-9(17),11,13,15,19(31),20,22(27),23,28-nonaen-2-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 71262512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).