(8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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

C88H110N16O17 — CID 157303025

About (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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

(8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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 157303025) has the molecular formula C88H110N16O17 and a molecular weight of 1663.94 g/mol. Its IUPAC name is (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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: (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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: 157303025
• Molecular Formula: C88H110N16O17
• Molecular Weight: 1663.94 g/mol
• Exact Mass: 1662.82
• IUPAC Name: (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)C[C@H](C(=O)NCC[C@@H](O)C[C@@H](O)CC(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C88H110N16O17/c1-50(89-9)78(110)95-76(87(3,4)5)84(116)101-46-63-40-72(101)82(114)92-69(37-54-19-25-56-15-11-13-17-58(56)34-54)74(107)39-60(80(112)91-32-31-65(105)42-66(106)43-75(108)109)33-52-21-27-67(28-22-52)120-48-61-45-104(100-97-61)64-41-73(102(47-64)85(117)77(88(6,7)8)96-79(111)51(2)90-10)83(115)93-70(38-55-20-26-57-16-12-14-18-59(57)35-55)81(113)94-71(86(118)119)36-53-23-29-68(30-24-53)121-49-62-44-103(63)99-98-62/h11-30,34-35,44-45,50-51,60,63-66,69-73,76-77,89-90,105-106H,31-33,36-43,46-49H2,1-10H3,(H,91,112)(H,92,114)(H,93,115)(H,94,113)(H,95,110)(H,96,111)(H,108,109)(H,118,119)/t50-,51-,60+,63-,64-,65+,66+,69-,70-,71-,72-,73-,76+,77+/m0/s1
• InChIKey: BCCXAJZJMOKLFR-VICUYPEMSA-N
• XLogP: 4.39
• TPSA: 451.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.94
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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 (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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 157303025) is (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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 (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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 (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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 CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)C[C@H](C(=O)NCC[C@@H](O)C[C@@H](O)CC(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C.

What is the InChIKey of (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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 BCCXAJZJMOKLFR-VICUYPEMSA-N. The full InChI is InChI=1S/C88H110N16O17/c1-50(89-9)78(110)95-76(87(3,4)5)84(116)101-46-63-40-72(101)82(114)92-69(37-54-19-25-56-15-11-13-17-58(56)34-54)74(107)39-60(80(112)91-32-31-65(105)42-66(106)43-75(108)109)33-52-21-27-67(28-22-52)120-48-61-45-104(100-97-61)64-41-73(102(47-64)85(117)77(88(6,7)8)96-79(111)51(2)90-10)83(115)93-70(38-55-20-26-57-16-12-14-18-59(57)35-55)81(113)94-71(86(118)119)36-53-23-29-68(30-24-53)121-49-62-44-103(63)99-98-62/h11-30,34-35,44-45,50-51,60,63-66,69-73,76-77,89-90,105-106H,31-33,36-43,46-49H2,1-10H3,(H,91,112)(H,92,114)(H,93,115)(H,94,113)(H,95,110)(H,96,111)(H,108,109)(H,118,119)/t50-,51-,60+,63-,64-,65+,66+,69-,70-,71-,72-,73-,76+,77+/m0/s1.

What are the key properties of (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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?

(8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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 1663.94 g/mol, XLogP of 4.39, 21 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S,29S,32S,35S,38R)-38-[[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]carbamoyl]-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]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-undecazaheptacyclo[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 157303025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).