methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate

C37H39NO4 — CID 10745474

IUPACmethyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5c(C(=O)OC)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C37H39NO4/c1-4-6-8-10-13-23(14-11-9-7-5-2)38-35(39)30-21-18-27-24-15-12-16-25-29(37(41)42-3)20-17-26(32(24)25)28-19-22-31(36(38)40)34(30)33(27)28/h12,15-23H,4-11,13-14H2,1-3H3
InChIKeyWSWASZPLXAONSW-UHFFFAOYSA-N
MW561.72 g/mol
LogP9.43
Rot. Bonds12

About methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate

methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate (PubChem CID 10745474) has the molecular formula C37H39NO4 and a molecular weight of 561.72 g/mol. Its IUPAC name is methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate
PubChem CID10745474
Molecular FormulaC37H39NO4
Molecular Weight561.72 g/mol
Exact Mass561.29
IUPAC Namemethyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5c(C(=O)OC)ccc(c6ccc(c2c36)C1=O)c54
InChIInChI=1S/C37H39NO4/c1-4-6-8-10-13-23(14-11-9-7-5-2)38-35(39)30-21-18-27-24-15-12-16-25-29(37(41)42-3)20-17-26(32(24)25)28-19-22-31(36(38)40)34(30)33(27)28/h12,15-23H,4-11,13-14H2,1-3H3
InChIKeyWSWASZPLXAONSW-UHFFFAOYSA-N
XLogP9.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate with MolForge

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Related Compounds

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9-Methyl-1H-isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone
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Frequently Asked Questions

What is the IUPAC name of methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate?
The IUPAC name of methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate (CID 10745474) is methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate.
What is the SMILES notation for methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate?
The canonical SMILES for methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5c(C(=O)OC)ccc(c6ccc(c2c36)C1=O)c54.
What is the InChIKey of methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate?
The InChIKey is WSWASZPLXAONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39NO4/c1-4-6-8-10-13-23(14-11-9-7-5-2)38-35(39)30-21-18-27-24-15-12-16-25-29(37(41)42-3)20-17-26(32(24)25)28-19-22-31(36(38)40)34(30)33(27)28/h12,15-23H,4-11,13-14H2,1-3H3.
What are the key properties of methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate?
methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 9.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15,17-dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylate is sourced from PubChem (CID 10745474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).