[(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate

C60H45N7O14 — CID 159219731

IUPAC[(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](OC(C)=O)C1)C(=O)N(C(C)=O)C3=O.COc1ccc2c(c1[N+](=O)[O-])c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](OC(C)=O)C1)C(=O)N(C(C)=O)C3=O
InChIInChI=1S/C30H22N4O8.C30H23N3O6/c1-13(35)32-29(37)24-21-17-6-4-5-7-18(17)31-26(21)28-23(25(24)30(32)38)22-19(10-11-20(41-3)27(22)34(39)40)33(28)15-8-9-16(12-15)42-14(2)36;1-14(34)32-29(36)25-23-19-6-4-5-7-21(19)31-27(23)28-24(26(25)30(32)37)20-13-17(38-3)10-11-22(20)33(28)16-8-9-18(12-16)39-15(2)35/h4-11,15-16,31H,12H2,1-3H3;4-11,13,16,18,31H,12H2,1-3H3/t15?,16-;16?,18-/m11/s1
InChIKeyKRNLLVUUWXPCDF-NWVPGSJCSA-N
MW1088.05 g/mol
LogP9.93
Rot. Bonds7

About [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate

[(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate (PubChem CID 159219731) has the molecular formula C60H45N7O14 and a molecular weight of 1088.05 g/mol. Its IUPAC name is [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate
PubChem CID159219731
Molecular FormulaC60H45N7O14
Molecular Weight1088.05 g/mol
Exact Mass1087.30
IUPAC Name[(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](OC(C)=O)C1)C(=O)N(C(C)=O)C3=O.COc1ccc2c(c1[N+](=O)[O-])c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](OC(C)=O)C1)C(=O)N(C(C)=O)C3=O
InChIInChI=1S/C30H22N4O8.C30H23N3O6/c1-13(35)32-29(37)24-21-17-6-4-5-7-18(17)31-26(21)28-23(25(24)30(32)38)22-19(10-11-20(41-3)27(22)34(39)40)33(28)15-8-9-16(12-15)42-14(2)36;1-14(34)32-29(36)25-23-19-6-4-5-7-21(19)31-27(23)28-24(26(25)30(32)37)20-13-17(38-3)10-11-22(20)33(28)16-8-9-18(12-16)39-15(2)35/h4-11,15-16,31H,12H2,1-3H3;4-11,13,16,18,31H,12H2,1-3H3/t15?,16-;16?,18-/m11/s1
InChIKeyKRNLLVUUWXPCDF-NWVPGSJCSA-N
XLogP9.93
TPSA264.54 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.05
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate (CID 159219731) is [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate is COc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](OC(C)=O)C1)C(=O)N(C(C)=O)C3=O.COc1ccc2c(c1[N+](=O)[O-])c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](OC(C)=O)C1)C(=O)N(C(C)=O)C3=O.
What is the InChIKey of [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate?
The InChIKey is KRNLLVUUWXPCDF-NWVPGSJCSA-N. The full InChI is InChI=1S/C30H22N4O8.C30H23N3O6/c1-13(35)32-29(37)24-21-17-6-4-5-7-18(17)31-26(21)28-23(25(24)30(32)38)22-19(10-11-20(41-3)27(22)34(39)40)33(28)15-8-9-16(12-15)42-14(2)36;1-14(34)32-29(36)25-23-19-6-4-5-7-21(19)31-27(23)28-24(26(25)30(32)37)20-13-17(38-3)10-11-22(20)33(28)16-8-9-18(12-16)39-15(2)35/h4-11,15-16,31H,12H2,1-3H3;4-11,13,16,18,31H,12H2,1-3H3/t15?,16-;16?,18-/m11/s1.
What are the key properties of [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate?
[(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate has a molecular weight of 1088.05 g/mol, XLogP of 9.93, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-(13-acetyl-7-methoxy-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate;[(1S)-4-(13-acetyl-7-methoxy-8-nitro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-3-yl)cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 159219731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).