20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione

C42H23NO4 — CID 89377060

IUPAC20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione
SMILESCC(=O)c1ccc2c3ccc4c5ccc6c7c(ccc(c8ccc(c9ccc(C(C)=O)c1c29)c3c48)c75)C(=O)N(c1ccccc1)C6=O
InChIInChI=1S/C42H23NO4/c1-20(44)23-8-10-25-27-12-14-29-31-16-18-33-40-34(42(47)43(41(33)46)22-6-4-3-5-7-22)19-17-32(39(31)40)30-15-13-28(37(27)38(29)30)26-11-9-24(21(2)45)35(23)36(25)26/h3-19H,1-2H3
InChIKeyPTMAMYGBNNGOCS-UHFFFAOYSA-N
MW605.65 g/mol
LogP9.84
Rot. Bonds3

About 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione

20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione (PubChem CID 89377060) has the molecular formula C42H23NO4 and a molecular weight of 605.65 g/mol. Its IUPAC name is 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione.

Molecular Properties

Compound Name20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione
PubChem CID89377060
Molecular FormulaC42H23NO4
Molecular Weight605.65 g/mol
Exact Mass605.16
IUPAC Name20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione
SMILESCC(=O)c1ccc2c3ccc4c5ccc6c7c(ccc(c8ccc(c9ccc(C(C)=O)c1c29)c3c48)c75)C(=O)N(c1ccccc1)C6=O
InChIInChI=1S/C42H23NO4/c1-20(44)23-8-10-25-27-12-14-29-31-16-18-33-40-34(42(47)43(41(33)46)22-6-4-3-5-7-22)19-17-32(39(31)40)30-15-13-28(37(27)38(29)30)26-11-9-24(21(2)45)35(23)36(25)26/h3-19H,1-2H3
InChIKeyPTMAMYGBNNGOCS-UHFFFAOYSA-N
XLogP9.84
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione?
The IUPAC name of 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione (CID 89377060) is 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione.
What is the SMILES notation for 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione?
The canonical SMILES for 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione is CC(=O)c1ccc2c3ccc4c5ccc6c7c(ccc(c8ccc(c9ccc(C(C)=O)c1c29)c3c48)c75)C(=O)N(c1ccccc1)C6=O.
What is the InChIKey of 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione?
The InChIKey is PTMAMYGBNNGOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23NO4/c1-20(44)23-8-10-25-27-12-14-29-31-16-18-33-40-34(42(47)43(41(33)46)22-6-4-3-5-7-22)19-17-32(39(31)40)30-15-13-28(37(27)38(29)30)26-11-9-24(21(2)45)35(23)36(25)26/h3-19H,1-2H3.
What are the key properties of 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione?
20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione has a molecular weight of 605.65 g/mol, XLogP of 9.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione is sourced from PubChem (CID 89377060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).