(1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone

C35H49N9O10S — CID 131676695

About (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone

(1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone (PubChem CID 131676695) has the molecular formula C35H49N9O10S and a molecular weight of 787.90 g/mol. Its IUPAC name is (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone.

Molecular Properties

• Compound Name: (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
• PubChem CID: 131676695
• Molecular Formula: C35H49N9O10S
• Molecular Weight: 787.90 g/mol
• Exact Mass: 787.33
• IUPAC Name: (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
• SMILES: C[C@@H]1NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]2CSc3[nH]c4ccccc4c3C[C@H](NC1=O)C(=O)N[C@H](C[C@](C)(O)CN)C(=O)N[C@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)N2
• InChI: InChI=1S/C35H49N9O10S/c1-15-27(47)39-22-10-20-19-7-5-6-8-21(19)42-33(20)55-13-24(34(53)44-12-18(46)9-25(44)31(51)38-15)41-32(52)26(17(3)45)43-28(48)16(2)37-30(50)23(40-29(22)49)11-35(4,54)14-36/h5-8,15-18,22-26,42,45-46,54H,9-14,36H2,1-4H3,(H,37,50)(H,38,51)(H,39,47)(H,40,49)(H,41,52)(H,43,48)/t15-,16+,17-,18+,22-,23+,24+,25?,26+,35-/m0/s1
• InChIKey: FFPGOXRWUARKTO-SRYWEJIQSA-N
• XLogP: -3.78
• TPSA: 297.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.90
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone?

The IUPAC name of (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone (CID 131676695) is (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone.

What is the SMILES notation for (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone?

The canonical SMILES for (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone is C[C@@H]1NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]2CSc3[nH]c4ccccc4c3C[C@H](NC1=O)C(=O)N[C@H](C[C@](C)(O)CN)C(=O)N[C@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)N2.

What is the InChIKey of (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone?

The InChIKey is FFPGOXRWUARKTO-SRYWEJIQSA-N. The full InChI is InChI=1S/C35H49N9O10S/c1-15-27(47)39-22-10-20-19-7-5-6-8-21(19)42-33(20)55-13-24(34(53)44-12-18(46)9-25(44)31(51)38-15)41-32(52)26(17(3)45)43-28(48)16(2)37-30(50)23(40-29(22)49)11-35(4,54)14-36/h5-8,15-18,22-26,42,45-46,54H,9-14,36H2,1-4H3,(H,37,50)(H,38,51)(H,39,47)(H,40,49)(H,41,52)(H,43,48)/t15-,16+,17-,18+,22-,23+,24+,25?,26+,35-/m0/s1.

What are the key properties of (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone?

(1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone has a molecular weight of 787.90 g/mol, XLogP of -3.78, 4 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S,18R,23S,28R,31R,34R)-28-[(2S)-3-amino-2-hydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone is sourced from PubChem (CID 131676695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).