2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate

C55H74N2O7 — CID 78426223

IUPAC2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)cc2O3)CCN1C
InChIInChI=1S/C55H74N2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-47(55(58)59)57(3)31-29-41-36-50(62-6)52-38-45(41)48(57)33-39-22-25-43(26-23-39)63-51-34-40(24-27-49(51)61-5)32-46-54-42(28-30-56(46)2)35-44(60-4)37-53(54)64-52/h22-27,34-38,46-48H,7-21,28-33H2,1-6H3
InChIKeyMXKSISXFFHKKRY-UHFFFAOYSA-N
MW875.20 g/mol
LogP11.66
Rot. Bonds20

About 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate

2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate (PubChem CID 78426223) has the molecular formula C55H74N2O7 and a molecular weight of 875.20 g/mol. Its IUPAC name is 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate.

Molecular Properties

Compound Name2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate
PubChem CID78426223
Molecular FormulaC55H74N2O7
Molecular Weight875.20 g/mol
Exact Mass874.55
IUPAC Name2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)cc2O3)CCN1C
InChIInChI=1S/C55H74N2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-47(55(58)59)57(3)31-29-41-36-50(62-6)52-38-45(41)48(57)33-39-22-25-43(26-23-39)63-51-34-40(24-27-49(51)61-5)32-46-54-42(28-30-56(46)2)35-44(60-4)37-53(54)64-52/h22-27,34-38,46-48H,7-21,28-33H2,1-6H3
InChIKeyMXKSISXFFHKKRY-UHFFFAOYSA-N
XLogP11.66
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.20
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate with MolForge

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Related Compounds

2-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl)hexadecanoate
CID 78426510
2-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl)octanoate
CID 78426367
2-[15-(1-carboxylatotridecyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]tetradecanoate
CID 86343308
2-(21-acetyloxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl)dodecanoic acid
CID 78427195
2-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl)propanoate
CID 78427188
2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]propanoate
CID 78427587
2-[15-(1-carboxypentyl)-21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl]hexanoic acid
CID 86342917
2-(21-butoxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl)acetate
CID 78427054
7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl)heptanoate;dihydrochloride
CID 78426373
9-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-30-yl)nonanoic acid
CID 78426513
16-(9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-15-yl)hexadecanoate;dihydroiodide
CID 78425945
ethane;(9S,27S)-4,15,16,21-tetramethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19,21,23(34),29,32-dodecaene
CID 123133944

Frequently Asked Questions

What is the IUPAC name of 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate?
The IUPAC name of 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate (CID 78426223) is 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate.
What is the SMILES notation for 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate?
The canonical SMILES for 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate is CCCCCCCCCCCCCCCCC(C(=O)[O-])[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)cc2O3)CCN1C.
What is the InChIKey of 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate?
The InChIKey is MXKSISXFFHKKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-47(55(58)59)57(3)31-29-41-36-50(62-6)52-38-45(41)48(57)33-39-22-25-43(26-23-39)63-51-34-40(24-27-49(51)61-5)32-46-54-42(28-30-56(46)2)35-44(60-4)37-53(54)64-52/h22-27,34-38,46-48H,7-21,28-33H2,1-6H3.
What are the key properties of 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate?
2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate has a molecular weight of 875.20 g/mol, XLogP of 11.66, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-30-yl)octadecanoate is sourced from PubChem (CID 78426223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).