3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C104H124N8O36 — CID 130333384

About 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 130333384) has the molecular formula C104H124N8O36 and a molecular weight of 2062.16 g/mol. Its IUPAC name is 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 130333384
• Molecular Formula: C104H124N8O36
• Molecular Weight: 2062.16 g/mol
• Exact Mass: 2060.81
• IUPAC Name: 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)OCC1OC2OC5C(CO)OC(OC6C(CO)OC(OC7C(COC(=O)CCC8=C(C)c9cc%10[nH]c(cc%11[nH]c(cc%12nc(cc8n9)C(CCC(=O)O)=C%12C)c(C)c%11C=C)c(C)c%10C=C)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)=C4C)c(C)c3C=C
• InChI: InChI=1S/C104H124N8O36/c1-13-47-39(5)55-25-57-43(9)51(17-21-77(117)118)67(109-57)31-70-54(46(12)62(112-70)30-66-50(16-4)42(8)60(108-66)28-63(47)105-55)20-24-80(122)136-38-76-98-86(128)92(134)104(142-76)146-96-74(36-116)138-100(88(130)82(96)124)143-93-71(33-113)139-101(89(131)83(93)125)147-97-75(141-103(91(133)85(97)127)145-95-73(35-115)137-99(87(129)81(95)123)144-94-72(34-114)140-102(148-98)90(132)84(94)126)37-135-79(121)23-19-53-45(11)58-26-56-40(6)48(14-2)64(106-56)27-59-41(7)49(15-3)65(107-59)29-61-44(10)52(18-22-78(119)120)68(111-61)32-69(53)110-58/h13-16,25-32,71-76,81-108,113-116,123-134H,1-4,17-24,33-38H2,5-12H3,(H,117,118)(H,119,120)/b55-25-,56-26-,57-25-,58-26-,59-27-,60-28-,61-29-,62-30-,63-28-,64-27-,65-29-,66-30-,67-31-,68-32-,69-32-,70-31-
• InChIKey: UVUFSRDCPGHBPJ-DQHZFVGQSA-N
• XLogP: 3.52
• TPSA: 676.36 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2062.16
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 130333384) is 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)OCC1OC2OC5C(CO)OC(OC6C(CO)OC(OC7C(COC(=O)CCC8=C(C)c9cc%10[nH]c(cc%11[nH]c(cc%12nc(cc8n9)C(CCC(=O)O)=C%12C)c(C)c%11C=C)c(C)c%10C=C)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is UVUFSRDCPGHBPJ-DQHZFVGQSA-N. The full InChI is InChI=1S/C104H124N8O36/c1-13-47-39(5)55-25-57-43(9)51(17-21-77(117)118)67(109-57)31-70-54(46(12)62(112-70)30-66-50(16-4)42(8)60(108-66)28-63(47)105-55)20-24-80(122)136-38-76-98-86(128)92(134)104(142-76)146-96-74(36-116)138-100(88(130)82(96)124)143-93-71(33-113)139-101(89(131)83(93)125)147-97-75(141-103(91(133)85(97)127)145-95-73(35-115)137-99(87(129)81(95)123)144-94-72(34-114)140-102(148-98)90(132)84(94)126)37-135-79(121)23-19-53-45(11)58-26-56-40(6)48(14-2)64(106-56)27-59-41(7)49(15-3)65(107-59)29-61-44(10)52(18-22-78(119)120)68(111-61)32-69(53)110-58/h13-16,25-32,71-76,81-108,113-116,123-134H,1-4,17-24,33-38H2,5-12H3,(H,117,118)(H,119,120)/b55-25-,56-26-,57-25-,58-26-,59-27-,60-28-,61-29-,62-30-,63-28-,64-27-,65-29-,66-30-,67-31-,68-32-,69-32-,70-31-.

What are the key properties of 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 2062.16 g/mol, XLogP of 3.52, 24 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[3-[[20-[3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoyloxymethyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methoxy]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 130333384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).