(1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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

C34H46N8O10S — CID 73356081

About (1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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 73356081) has the molecular formula C34H46N8O10S and a molecular weight of 758.86 g/mol. Its IUPAC name is (1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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: 73356081
• Molecular Formula: C34H46N8O10S
• Molecular Weight: 758.86 g/mol
• Exact Mass: 758.31
• IUPAC Name: (1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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: CC(O)C[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2
• InChI: InChI=1S/C34H46N8O10S/c1-14(43)9-22-29(48)35-16(3)28(47)41-26(17(4)44)32(51)39-24-13-53-33-20(19-7-5-6-8-21(19)40-33)11-23(30(49)38-22)37-27(46)15(2)36-31(50)25-10-18(45)12-42(25)34(24)52/h5-8,14-18,22-26,40,43-45H,9-13H2,1-4H3,(H,35,48)(H,36,50)(H,37,46)(H,38,49)(H,39,51)(H,41,47)/t14?,15-,16-,17+,18+,22-,23-,24+,25-,26-/m0/s1
• InChIKey: QFBWBPWXLYXNHF-ZNHPFTDQSA-N
• XLogP: -3.11
• TPSA: 271.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.86
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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 73356081) is (1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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 CC(O)C[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2.

What is the InChIKey of (1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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 QFBWBPWXLYXNHF-ZNHPFTDQSA-N. The full InChI is InChI=1S/C34H46N8O10S/c1-14(43)9-22-29(48)35-16(3)28(47)41-26(17(4)44)32(51)39-24-13-53-33-20(19-7-5-6-8-21(19)40-33)11-23(30(49)38-22)37-27(46)15(2)36-31(50)25-10-18(45)12-42(25)34(24)52/h5-8,14-18,22-26,40,43-45H,9-13H2,1-4H3,(H,35,48)(H,36,50)(H,37,46)(H,38,49)(H,39,51)(H,41,47)/t14?,15-,16-,17+,18+,22-,23-,24+,25-,26-/m0/s1.

What are the key properties of (1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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 758.86 g/mol, XLogP of -3.11, 3 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S,18R,20S,23S,28S,31S,34S)-18-hydroxy-34-[(1R)-1-hydroxyethyl]-28-(2-hydroxypropyl)-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 73356081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).