38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid

C87H109N17O17 — CID 78121002

About 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid

38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid (PubChem CID 78121002) has the molecular formula C87H109N17O17 and a molecular weight of 1664.93 g/mol. Its IUPAC name is 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid.

Molecular Properties

• Compound Name: 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid
• PubChem CID: 78121002
• Molecular Formula: C87H109N17O17
• Molecular Weight: 1664.93 g/mol
• Exact Mass: 1663.82
• IUPAC Name: 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)C1CC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NC(C(=O)NCCC(O)CC(O)CC(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C87H109N17O17/c1-49(88-9)76(109)95-74(86(3,4)5)83(116)101-45-61-39-71(101)81(114)92-68(37-53-19-25-55-15-11-13-17-57(55)33-53)79(112)91-67(78(111)90-32-31-63(105)41-64(106)42-73(107)108)35-51-21-27-65(28-22-51)120-47-59-43-104(99-97-59)62-40-72(102(46-62)84(117)75(87(6,7)8)96-77(110)50(2)89-10)82(115)93-69(38-54-20-26-56-16-12-14-18-58(56)34-54)80(113)94-70(85(118)119)36-52-23-29-66(30-24-52)121-48-60-44-103(61)100-98-60/h11-30,33-34,43-44,49-50,61-64,67-72,74-75,88-89,105-106H,31-32,35-42,45-48H2,1-10H3,(H,90,111)(H,91,112)(H,92,114)(H,93,115)(H,94,113)(H,95,109)(H,96,110)(H,107,108)(H,118,119)
• InChIKey: ZBDXQRYEYXJEAQ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 463.32 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.93
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid?

The IUPAC name of 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid (CID 78121002) is 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid.

What is the SMILES notation for 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid?

The canonical SMILES for 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid is CNC(C)C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)C1CC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NC(C(=O)NCCC(O)CC(O)CC(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C1)C(C)(C)C.

What is the InChIKey of 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid?

The InChIKey is ZBDXQRYEYXJEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H109N17O17/c1-49(88-9)76(109)95-74(86(3,4)5)83(116)101-45-61-39-71(101)81(114)92-68(37-53-19-25-55-15-11-13-17-57(55)33-53)79(112)91-67(78(111)90-32-31-63(105)41-64(106)42-73(107)108)35-51-21-27-65(28-22-51)120-47-59-43-104(99-97-59)62-40-72(102(46-62)84(117)75(87(6,7)8)96-77(110)50(2)89-10)82(115)93-69(38-54-20-26-56-16-12-14-18-58(56)34-54)80(113)94-70(85(118)119)36-52-23-29-66(30-24-52)121-48-60-44-103(61)100-98-60/h11-30,33-34,43-44,49-50,61-64,67-72,74-75,88-89,105-106H,31-32,35-42,45-48H2,1-10H3,(H,90,111)(H,91,112)(H,92,114)(H,93,115)(H,94,113)(H,95,109)(H,96,110)(H,107,108)(H,118,119).

What are the key properties of 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid?

38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid has a molecular weight of 1664.93 g/mol, XLogP of 3.30, 21 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 38-[(6-carboxy-3,5-dihydroxyhexyl)carbamoyl]-10,31-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,35-bis(naphthalen-2-ylmethyl)-12,15,33,36-tetraoxo-2,23-dioxa-5,6,7,10,13,16,26,27,28,31,34,37-dodecazaheptacyclo[38.2.2.219,22.14,7.18,11.125,28.129,32]pentaconta-1(43),4(50),5,19,21,25(46),26,40(44),41,47-decaene-17-carboxylic acid is sourced from PubChem (CID 78121002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).