[(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

C30H23N3O6 — CID 58936672

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
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](OC(C)=O)C1)C(=O)N(C(C)=O)C3=O
InChIInChI=1S/C30H23N3O6/c1-14(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/h4-11,13,16,18,31H,12H2,1-3H3/t16?,18-/m1/s1
InChIKeyUHQDKUBHQBIIJA-UHUGOGIASA-N
MW521.53 g/mol
LogP5.01
Rot. Bonds3

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-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 58936672) has the molecular formula C30H23N3O6 and a molecular weight of 521.53 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.

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
PubChem CID58936672
Molecular FormulaC30H23N3O6
Molecular Weight521.53 g/mol
Exact Mass521.16
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
SMILESCOc1ccc2c(c1)c1c3c(c4c5ccccc5[nH]c4c1n2C1C=C[C@@H](OC(C)=O)C1)C(=O)N(C(C)=O)C3=O
InChIInChI=1S/C30H23N3O6/c1-14(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/h4-11,13,16,18,31H,12H2,1-3H3/t16?,18-/m1/s1
InChIKeyUHQDKUBHQBIIJA-UHUGOGIASA-N
XLogP5.01
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 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?
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 (CID 58936672) 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.
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?
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 is COc1ccc2c(c1)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?
The InChIKey is UHQDKUBHQBIIJA-UHUGOGIASA-N. The full InChI is InChI=1S/C30H23N3O6/c1-14(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/h4-11,13,16,18,31H,12H2,1-3H3/t16?,18-/m1/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-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 521.53 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58936672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).