19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione

C124H112N2O8S2 — CID 174355412

About 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione

19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione (PubChem CID 174355412) has the molecular formula C124H112N2O8S2 and a molecular weight of 1822.40 g/mol. Its IUPAC name is 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione.

Molecular Properties

• Compound Name: 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione
• PubChem CID: 174355412
• Molecular Formula: C124H112N2O8S2
• Molecular Weight: 1822.40 g/mol
• Exact Mass: 1820.79
• IUPAC Name: 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione
• SMILES: Cc1cc2c(cc1CCc1cc3c(cc1C)-c1ccc4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8ccc-3c1c48)c75)C(=O)N(c1c(C(C)C)cc(S)cc1C(C)C)C6=O)-c1ccc3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc-2c1c73)c64)C(=O)N(c1c(C(C)C)cc(S)cc1C(C)C)C5=O
• InChI: InChI=1S/C124H112N2O8S2/c1-61(2)87-53-77(135)54-88(62(3)4)115(87)125-117(127)95-57-99(131-73-33-25-69(26-34-73)121(11,12)13)109-83-45-41-79-91-49-65(9)67(51-93(91)81-43-47-85(105(83)103(79)81)111-101(59-97(119(125)129)107(95)113(109)111)133-75-37-29-71(30-38-75)123(17,18)19)23-24-68-52-94-82-44-48-86-106-84(46-42-80(104(82)106)92(94)50-66(68)10)110-100(132-74-35-27-70(28-36-74)122(14,15)16)58-96-108-98(60-102(112(86)114(108)110)134-76-39-31-72(32-40-76)124(20,21)22)120(130)126(118(96)128)116-89(63(5)6)55-78(136)56-90(116)64(7)8/h25-64,135-136H,23-24H2,1-22H3
• InChIKey: OQEKJKFQGIDYDW-UHFFFAOYSA-N
• XLogP: 34.52
• TPSA: 111.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1822.40
LogP ≤ 5	34.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione?

The IUPAC name of 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione (CID 174355412) is 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione.

What is the SMILES notation for 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione?

The canonical SMILES for 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione is Cc1cc2c(cc1CCc1cc3c(cc1C)-c1ccc4c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c8ccc-3c1c48)c75)C(=O)N(c1c(C(C)C)cc(S)cc1C(C)C)C6=O)-c1ccc3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc-2c1c73)c64)C(=O)N(c1c(C(C)C)cc(S)cc1C(C)C)C5=O.

What is the InChIKey of 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione?

The InChIKey is OQEKJKFQGIDYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H112N2O8S2/c1-61(2)87-53-77(135)54-88(62(3)4)115(87)125-117(127)95-57-99(131-73-33-25-69(26-34-73)121(11,12)13)109-83-45-41-79-91-49-65(9)67(51-93(91)81-43-47-85(105(83)103(79)81)111-101(59-97(119(125)129)107(95)113(109)111)133-75-37-29-71(30-38-75)123(17,18)19)23-24-68-52-94-82-44-48-86-106-84(46-42-80(104(82)106)92(94)50-66(68)10)110-100(132-74-35-27-70(28-36-74)122(14,15)16)58-96-108-98(60-102(112(86)114(108)110)134-76-39-31-72(32-40-76)124(20,21)22)120(130)126(118(96)128)116-89(63(5)6)55-78(136)56-90(116)64(7)8/h25-64,135-136H,23-24H2,1-22H3.

What are the key properties of 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione?

19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione has a molecular weight of 1822.40 g/mol, XLogP of 34.52, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[2-[11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-6,8-dioxo-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaen-19-yl]ethyl]-11,29-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-sulfanylphenyl]-20-methyl-7-azaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,22.023,27]nonacosa-1(26),2(29),3,5(28),9,11,13,15,17(22),18,20,23(27),24-tridecaene-6,8-dione is sourced from PubChem (CID 174355412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).