5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one

C42H42N2O — CID 130206305

IUPAC5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one
SMILESCc1c(C)c(C)c2c(nc3c4c(C)c(C)c5c6c(C)c(C)c(C)c7c(C)c(C)c(C)c(c8c(C)c(C)c(c(=O)n32)c4c85)c76)c1C
InChIInChI=1S/C42H42N2O/c1-15-16(2)28(14)40-39(27(15)13)43-41-34-25(11)23(9)32-30-21(7)17(3)19(5)29-20(6)18(4)22(8)31(36(29)30)33-24(10)26(12)35(38(34)37(32)33)42(45)44(40)41/h1-14H3
InChIKeyADZWQWRQCUPMBA-UHFFFAOYSA-N
MW590.81 g/mol
LogP10.81
Rot. Bonds

About 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one

5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one (PubChem CID 130206305) has the molecular formula C42H42N2O and a molecular weight of 590.81 g/mol. Its IUPAC name is 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one.

Molecular Properties

Compound Name5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one
PubChem CID130206305
Molecular FormulaC42H42N2O
Molecular Weight590.81 g/mol
Exact Mass590.33
IUPAC Name5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one
SMILESCc1c(C)c(C)c2c(nc3c4c(C)c(C)c5c6c(C)c(C)c(C)c7c(C)c(C)c(C)c(c8c(C)c(C)c(c(=O)n32)c4c85)c76)c1C
InChIInChI=1S/C42H42N2O/c1-15-16(2)28(14)40-39(27(15)13)43-41-34-25(11)23(9)32-30-21(7)17(3)19(5)29-20(6)18(4)22(8)31(36(29)30)33-24(10)26(12)35(38(34)37(32)33)42(45)44(40)41/h1-14H3
InChIKeyADZWQWRQCUPMBA-UHFFFAOYSA-N
XLogP10.81
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one?
The IUPAC name of 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one (CID 130206305) is 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one.
What is the SMILES notation for 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one?
The canonical SMILES for 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one is Cc1c(C)c(C)c2c(nc3c4c(C)c(C)c5c6c(C)c(C)c(C)c7c(C)c(C)c(C)c(c8c(C)c(C)c(c(=O)n32)c4c85)c76)c1C.
What is the InChIKey of 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one?
The InChIKey is ADZWQWRQCUPMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O/c1-15-16(2)28(14)40-39(27(15)13)43-41-34-25(11)23(9)32-30-21(7)17(3)19(5)29-20(6)18(4)22(8)31(36(29)30)33-24(10)26(12)35(38(34)37(32)33)42(45)44(40)41/h1-14H3.
What are the key properties of 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one?
5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one has a molecular weight of 590.81 g/mol, XLogP of 10.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,13,14,17,18,19,21,22,23,26,27-tetradecamethyl-3,10-diazaoctacyclo[13.12.2.116,20.02,10.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,12,14,16,18,20(30),21,23,25(29),26-tetradecaen-11-one is sourced from PubChem (CID 130206305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).