7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione

C66H76N2O2 — CID 176762907

IUPAC7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
SMILESCCC(CC)(CC)c1cc2c3cc4c(cc3n3c5cc6c7cc(C(CC)(CC)CC)cc8c9cc%10c(cc9n(c6cc5c(c1)c23)c87)C(=O)C1(C)CCC%10(C(C)C)CC1)C(=O)C1(C)CCC4(C(C)C)CC1
InChIInChI=1S/C66H76N2O2/c1-13-63(14-2,15-3)39-27-45-41-31-51-49(59(69)61(11)19-23-65(51,24-20-61)37(7)8)35-55(41)67-53-34-44-48-30-40(64(16-4,17-5)18-6)28-46-42-32-52-50(60(70)62(12)21-25-66(52,26-22-62)38(9)10)36-56(42)68(58(46)48)54(44)33-43(53)47(29-39)57(45)67/h27-38H,13-26H2,1-12H3
InChIKeyRXARVQYDLGDTFF-UHFFFAOYSA-N
MW929.35 g/mol
LogP18.26
Rot. Bonds10

About 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione

7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione (PubChem CID 176762907) has the molecular formula C66H76N2O2 and a molecular weight of 929.35 g/mol. Its IUPAC name is 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione.

Molecular Properties

Compound Name7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
PubChem CID176762907
Molecular FormulaC66H76N2O2
Molecular Weight929.35 g/mol
Exact Mass928.59
IUPAC Name7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
SMILESCCC(CC)(CC)c1cc2c3cc4c(cc3n3c5cc6c7cc(C(CC)(CC)CC)cc8c9cc%10c(cc9n(c6cc5c(c1)c23)c87)C(=O)C1(C)CCC%10(C(C)C)CC1)C(=O)C1(C)CCC4(C(C)C)CC1
InChIInChI=1S/C66H76N2O2/c1-13-63(14-2,15-3)39-27-45-41-31-51-49(59(69)61(11)19-23-65(51,24-20-61)37(7)8)35-55(41)67-53-34-44-48-30-40(64(16-4,17-5)18-6)28-46-42-32-52-50(60(70)62(12)21-25-66(52,26-22-62)38(9)10)36-56(42)68(58(46)48)54(44)33-43(53)47(29-39)57(45)67/h27-38H,13-26H2,1-12H3
InChIKeyRXARVQYDLGDTFF-UHFFFAOYSA-N
XLogP18.26
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.35
LogP ≤ 518.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?
The IUPAC name of 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione (CID 176762907) is 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione.
What is the SMILES notation for 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?
The canonical SMILES for 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione is CCC(CC)(CC)c1cc2c3cc4c(cc3n3c5cc6c7cc(C(CC)(CC)CC)cc8c9cc%10c(cc9n(c6cc5c(c1)c23)c87)C(=O)C1(C)CCC%10(C(C)C)CC1)C(=O)C1(C)CCC4(C(C)C)CC1.
What is the InChIKey of 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?
The InChIKey is RXARVQYDLGDTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H76N2O2/c1-13-63(14-2,15-3)39-27-45-41-31-51-49(59(69)61(11)19-23-65(51,24-20-61)37(7)8)35-55(41)67-53-34-44-48-30-40(64(16-4,17-5)18-6)28-46-42-32-52-50(60(70)62(12)21-25-66(52,26-22-62)38(9)10)36-56(42)68(58(46)48)54(44)33-43(53)47(29-39)57(45)67/h27-38H,13-26H2,1-12H3.
What are the key properties of 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?
7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione has a molecular weight of 929.35 g/mol, XLogP of 18.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione is sourced from PubChem (CID 176762907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).