(8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid

C80H96N14O13 — CID 118429190

About (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid

(8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid (PubChem CID 118429190) has the molecular formula C80H96N14O13 and a molecular weight of 1461.73 g/mol. Its IUPAC name is (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid.

Molecular Properties

• Compound Name: (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid
• PubChem CID: 118429190
• Molecular Formula: C80H96N14O13
• Molecular Weight: 1461.73 g/mol
• Exact Mass: 1460.73
• IUPAC Name: (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)c1ccc(cc1)OCc1cn(nn1)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H]1C(=O)C[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C
• InChI: InChI=1S/C80H96N14O13/c1-46(81-9)71(96)85-69(79(3,4)5)75(100)91-34-32-63-67(91)61(39-50-21-25-52-17-13-15-19-55(52)37-50)74(99)84-66(77(102)103)53-26-30-60(31-27-53)107-45-58-43-94(90-88-58)64-33-35-92(76(101)70(80(6,7)8)86-72(97)47(2)82-10)68(64)65(95)41-56(38-49-20-24-51-16-12-14-18-54(51)36-49)73(98)83-62(78(104)105-11)40-48-22-28-59(29-23-48)106-44-57-42-93(63)89-87-57/h12-31,36-37,42-43,46-47,56,61-64,66-70,81-82H,32-35,38-41,44-45H2,1-11H3,(H,83,98)(H,84,99)(H,85,96)(H,86,97)(H,102,103)/t46-,47-,56+,61+,62-,63+,64+,66-,67+,68-,69+,70+/m0/s1
• InChIKey: RCZPUKFCUXZPTP-PNCBMALQSA-N
• XLogP: 6.73
• TPSA: 341.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.73
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid?

The IUPAC name of (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid (CID 118429190) is (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid.

What is the SMILES notation for (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid?

The canonical SMILES for (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)c1ccc(cc1)OCc1cn(nn1)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H]1C(=O)C[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C.

What is the InChIKey of (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid?

The InChIKey is RCZPUKFCUXZPTP-PNCBMALQSA-N. The full InChI is InChI=1S/C80H96N14O13/c1-46(81-9)71(96)85-69(79(3,4)5)75(100)91-34-32-63-67(91)61(39-50-21-25-52-17-13-15-19-55(52)37-50)74(99)84-66(77(102)103)53-26-30-60(31-27-53)107-45-58-43-94(90-88-58)64-33-35-92(76(101)70(80(6,7)8)86-72(97)47(2)82-10)68(64)65(95)41-56(38-49-20-24-51-16-12-14-18-54(51)36-49)73(98)83-62(78(104)105-11)40-48-22-28-59(29-23-48)106-44-57-42-93(63)89-87-57/h12-31,36-37,42-43,46-47,56,61-64,66-70,81-82H,32-35,38-41,44-45H2,1-11H3,(H,83,98)(H,84,99)(H,85,96)(H,86,97)(H,102,103)/t46-,47-,56+,61+,62-,63+,64+,66-,67+,68-,69+,70+/m0/s1.

What are the key properties of (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid?

(8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid has a molecular weight of 1461.73 g/mol, XLogP of 6.73, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12R,13R,16S,27R,31S,34R,37S)-11,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-37-methoxycarbonyl-13,34-bis(naphthalen-2-ylmethyl)-14,32,35-trioxo-2,21-dioxa-5,6,7,11,15,24,25,26,30,36-decazaheptacyclo[37.2.2.217,20.14,7.123,26.08,12.027,31]heptatetraconta-1(42),4(47),5,17,19,23(44),24,39(43),40,45-decaene-16-carboxylic acid is sourced from PubChem (CID 118429190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).