10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione

C73H91NO2 — CID 167124307

IUPAC10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione
SMILESCC(C)CCCC1(C(C)C)CCCC(=O)c2cc3c(cc21)c1c2c4c(c5c6cc7c(cc6n3c15)C(=O)C1(C(C)C)CCC7(C(C)C)CC1)-c1ccc(C(C)(C)C)cc1C(C)(C)C4(C)C(C)(C)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C73H91NO2/c1-40(2)22-20-28-71(41(3)4)29-21-23-58(75)48-38-56-50(36-54(48)71)61-59-46-26-24-44(66(9,10)11)34-52(46)68(15,16)70(19)63(59)60(47-27-25-45(67(12,13)14)35-53(47)69(70,17)18)62-51-37-55-49(39-57(51)74(56)64(61)62)65(76)73(43(7)8)32-30-72(55,31-33-73)42(5)6/h24-27,34-43H,20-23,28-33H2,1-19H3
InChIKeyIPVCSGYTHXJMNQ-UHFFFAOYSA-N
MW1014.54 g/mol
LogP20.00
Rot. Bonds7

About 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione

10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione (PubChem CID 167124307) has the molecular formula C73H91NO2 and a molecular weight of 1014.54 g/mol. Its IUPAC name is 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione.

Molecular Properties

Compound Name10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione
PubChem CID167124307
Molecular FormulaC73H91NO2
Molecular Weight1014.54 g/mol
Exact Mass1013.70
IUPAC Name10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione
SMILESCC(C)CCCC1(C(C)C)CCCC(=O)c2cc3c(cc21)c1c2c4c(c5c6cc7c(cc6n3c15)C(=O)C1(C(C)C)CCC7(C(C)C)CC1)-c1ccc(C(C)(C)C)cc1C(C)(C)C4(C)C(C)(C)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C73H91NO2/c1-40(2)22-20-28-71(41(3)4)29-21-23-58(75)48-38-56-50(36-54(48)71)61-59-46-26-24-44(66(9,10)11)34-52(46)68(15,16)70(19)63(59)60(47-27-25-45(67(12,13)14)35-53(47)69(70,17)18)62-51-37-55-49(39-57(51)74(56)64(61)62)65(76)73(43(7)8)32-30-72(55,31-33-73)42(5)6/h24-27,34-43H,20-23,28-33H2,1-19H3
InChIKeyIPVCSGYTHXJMNQ-UHFFFAOYSA-N
XLogP20.00
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.54
LogP ≤ 520.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione?
The IUPAC name of 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione (CID 167124307) is 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione.
What is the SMILES notation for 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione?
The canonical SMILES for 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione is CC(C)CCCC1(C(C)C)CCCC(=O)c2cc3c(cc21)c1c2c4c(c5c6cc7c(cc6n3c15)C(=O)C1(C(C)C)CCC7(C(C)C)CC1)-c1ccc(C(C)(C)C)cc1C(C)(C)C4(C)C(C)(C)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione?
The InChIKey is IPVCSGYTHXJMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H91NO2/c1-40(2)22-20-28-71(41(3)4)29-21-23-58(75)48-38-56-50(36-54(48)71)61-59-46-26-24-44(66(9,10)11)34-52(46)68(15,16)70(19)63(59)60(47-27-25-45(67(12,13)14)35-53(47)69(70,17)18)62-51-37-55-49(39-57(51)74(56)64(61)62)65(76)73(43(7)8)32-30-72(55,31-33-73)42(5)6/h24-27,34-43H,20-23,28-33H2,1-19H3.
What are the key properties of 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione?
10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione has a molecular weight of 1014.54 g/mol, XLogP of 20.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18-ditert-butyl-13,13,14,15,15-pentamethyl-27-(4-methylpentyl)-1,27,40-tri(propan-2-yl)-35-azadodecacyclo[38.2.2.15,23.16,14.02,38.04,36.07,12.016,21.024,34.026,32.022,46.035,45]hexatetraconta-2(38),3,5(45),6(46),7(12),8,10,16(21),17,19,22,24,26(32),33,36-pentadecaene-31,39-dione is sourced from PubChem (CID 167124307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).