(17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid

C43H54N8O8 — CID 71577854

About (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid

(17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid (PubChem CID 71577854) has the molecular formula C43H54N8O8 and a molecular weight of 810.95 g/mol. Its IUPAC name is (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid
• PubChem CID: 71577854
• Molecular Formula: C43H54N8O8
• Molecular Weight: 810.95 g/mol
• Exact Mass: 810.41
• IUPAC Name: (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCN2C1O
• InChI: InChI=1S/C43H54N8O8/c1-28(44-2)39(52)46-36-24-30-13-18-34(19-14-30)59-27-32-26-50(49-48-32)21-7-23-58-33-16-11-31(12-17-33)25-37(43(56)57)47-40(53)35(20-15-29-8-4-3-5-9-29)45-41(54)38-10-6-22-51(38)42(36)55/h3-5,8-9,11-14,16-19,26,28,35-38,42,44,55H,6-7,10,15,20-25,27H2,1-2H3,(H,45,54)(H,46,52)(H,47,53)(H,56,57)/t28-,35-,36-,37-,38-,42?/m0/s1
• InChIKey: NMQMYDZGKLDIEM-PTWKOKEWSA-N
• XLogP: 1.99
• TPSA: 209.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.95
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid?

The IUPAC name of (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid (CID 71577854) is (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid.

What is the SMILES notation for (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid?

The canonical SMILES for (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid is CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H]2CCCN2C1O.

What is the InChIKey of (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid?

The InChIKey is NMQMYDZGKLDIEM-PTWKOKEWSA-N. The full InChI is InChI=1S/C43H54N8O8/c1-28(44-2)39(52)46-36-24-30-13-18-34(19-14-30)59-27-32-26-50(49-48-32)21-7-23-58-33-16-11-31(12-17-33)25-37(43(56)57)47-40(53)35(20-15-29-8-4-3-5-9-29)45-41(54)38-10-6-22-51(38)42(36)55/h3-5,8-9,11-14,16-19,26,28,35-38,42,44,55H,6-7,10,15,20-25,27H2,1-2H3,(H,45,54)(H,46,52)(H,47,53)(H,56,57)/t28-,35-,36-,37-,38-,42?/m0/s1.

What are the key properties of (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid?

(17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid has a molecular weight of 810.95 g/mol, XLogP of 1.99, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,20S,23S,29S)-28-hydroxy-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22-dioxo-20-(2-phenylethyl)-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid is sourced from PubChem (CID 71577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).