21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione

C139H132N4O10 — CID 170254543

About 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione

21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione (PubChem CID 170254543) has the molecular formula C139H132N4O10 and a molecular weight of 2018.60 g/mol. Its IUPAC name is 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione.

Molecular Properties

• Compound Name: 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione
• PubChem CID: 170254543
• Molecular Formula: C139H132N4O10
• Molecular Weight: 2018.60 g/mol
• Exact Mass: 2016.99
• IUPAC Name: 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione
• SMILES: C=Cc1cc2cc3c(cc2cc1CCc1cc2cc4c(cc2cc1C)C1=CC=C2c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c57)C5=CC=C4C1C25)C(=O)N(c1c(C(C)C)cc(NC(O)CC)cc1C(C)C)C6=O)-c1ccc2c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc-3c1c72)c64)C(=O)N(c1c(C(C)C)cc(NC(O)CC)cc1C(C)C)C5=O
• InChI: InChI=1S/C139H132N4O10/c1-25-75-55-79-59-105-93-47-51-98-121-99(127-115(153-91-44-36-85(37-45-91)139(22,23)24)69-111-123-110(68-114(126(98)129(123)127)152-90-42-34-84(35-43-90)138(19,20)21)134(148)143(135(111)149)131-102(72(8)9)64-87(141-117(145)27-3)65-103(131)73(10)11)53-49-95(119(93)121)107(105)61-81(79)57-77(75)29-28-76-56-80-60-106-94-48-52-97-120-96(50-46-92(118(94)120)104(106)58-78(80)54-74(76)12)124-112(150-88-38-30-82(31-39-88)136(13,14)15)66-108-122-109(67-113(125(97)128(122)124)151-89-40-32-83(33-41-89)137(16,17)18)133(147)142(132(108)146)130-100(70(4)5)62-86(140-116(144)26-2)63-101(130)71(6)7/h25,30-73,116-118,120,140-141,144-145H,1,26-29H2,2-24H3
• InChIKey: PBPXPAUBIWDPQB-UHFFFAOYSA-N
• XLogP: 35.84
• TPSA: 176.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.60
LogP ≤ 5	35.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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'}

Frequently Asked Questions

What is the IUPAC name of 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione?

The IUPAC name of 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione (CID 170254543) is 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione.

What is the SMILES notation for 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione?

The canonical SMILES for 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione is C=Cc1cc2cc3c(cc2cc1CCc1cc2cc4c(cc2cc1C)C1=CC=C2c5c(Oc6ccc(C(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)C)cc8)c(c57)C5=CC=C4C1C25)C(=O)N(c1c(C(C)C)cc(NC(O)CC)cc1C(C)C)C6=O)-c1ccc2c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7ccc-3c1c72)c64)C(=O)N(c1c(C(C)C)cc(NC(O)CC)cc1C(C)C)C5=O.

What is the InChIKey of 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione?

The InChIKey is PBPXPAUBIWDPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C139H132N4O10/c1-25-75-55-79-59-105-93-47-51-98-121-99(127-115(153-91-44-36-85(37-45-91)139(22,23)24)69-111-123-110(68-114(126(98)129(123)127)152-90-42-34-84(35-43-90)138(19,20)21)134(148)143(135(111)149)131-102(72(8)9)64-87(141-117(145)27-3)65-103(131)73(10)11)53-49-95(119(93)121)107(105)61-81(79)57-77(75)29-28-76-56-80-60-106-94-48-52-97-120-96(50-46-92(118(94)120)104(106)58-78(80)54-74(76)12)124-112(150-88-38-30-82(31-39-88)136(13,14)15)66-108-122-109(67-113(125(97)128(122)124)151-89-40-32-83(33-41-89)137(16,17)18)133(147)142(132(108)146)130-100(70(4)5)62-86(140-116(144)26-2)63-101(130)71(6)7/h25,30-73,116-118,120,140-141,144-145H,1,26-29H2,2-24H3.

What are the key properties of 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione?

21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione has a molecular weight of 2018.60 g/mol, XLogP of 35.84, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27-tetradecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-ethenyl-7-[4-(1-hydroxypropylamino)-2,6-di(propan-2-yl)phenyl]-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(29),2(33),3,5(32),9,11,13(30),14,16(31),17,19,21,23,25,27-pentadecaene-6,8-dione is sourced from PubChem (CID 170254543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).