(1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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

C35H48N8O11S — CID 122173131

About (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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

(1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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 122173131) has the molecular formula C35H48N8O11S and a molecular weight of 788.88 g/mol. Its IUPAC name is (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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: (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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: 122173131
• Molecular Formula: C35H48N8O11S
• Molecular Weight: 788.88 g/mol
• Exact Mass: 788.32
• IUPAC Name: (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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)[C@H]2C[C@@H](O)CN2C(=O)[C@H]2CSc3[nH]c4ccccc4c3C[C@@H](NC1=O)C(=O)N[C@H](C[C@](C)(O)CO)C(=O)N[C@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)N2
• InChI: InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16+,17-,18+,22+,23+,24+,25+,26-,35-/m0/s1
• InChIKey: KPKZJLCSROULON-GUOUIOFESA-N
• XLogP: -3.75
• TPSA: 291.62 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	788.88
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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 (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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 122173131) is (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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 (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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 (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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)[C@H]2C[C@@H](O)CN2C(=O)[C@H]2CSc3[nH]c4ccccc4c3C[C@@H](NC1=O)C(=O)N[C@H](C[C@](C)(O)CO)C(=O)N[C@H](C)C(=O)N[C@@H]([C@H](C)O)C(=O)N2.

What is the InChIKey of (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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 KPKZJLCSROULON-GUOUIOFESA-N. The full InChI is InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16+,17-,18+,22+,23+,24+,25+,26-,35-/m0/s1.

What are the key properties of (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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?

(1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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 788.88 g/mol, XLogP of -3.75, 4 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-dihydroxy-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 122173131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).