(2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone

C50H74N8O9S — CID 10350938

About (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone

(2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone (PubChem CID 10350938) has the molecular formula C50H74N8O9S and a molecular weight of 963.26 g/mol. Its IUPAC name is (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone.

Molecular Properties

• Compound Name: (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone
• PubChem CID: 10350938
• Molecular Formula: C50H74N8O9S
• Molecular Weight: 963.26 g/mol
• Exact Mass: 962.53
• IUPAC Name: (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone
• SMILES: C=CC(C)(C)O[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(=N2)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C=C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C50H74N8O9S/c1-13-49(9,10)66-30(7)39-44(62)51-33(26-32-20-16-15-17-21-32)47(64)57-24-18-22-35(57)42(60)54-38(29(5)6)48(65)58-25-19-23-36(58)43(61)56-40(31(8)67-50(11,12)14-2)45(63)53-37(28(3)4)46-52-34(27-68-46)41(59)55-39/h13-17,20-21,28-31,33-40H,1-2,18-19,22-27H2,3-12H3,(H,51,62)(H,53,63)(H,54,60)(H,55,59)(H,56,61)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1
• InChIKey: YDNNIZIPQWRRKH-OUJDMZAPSA-N
• XLogP: 3.21
• TPSA: 216.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.26
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone?

The IUPAC name of (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone (CID 10350938) is (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone.

What is the SMILES notation for (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone?

The canonical SMILES for (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone is C=CC(C)(C)O[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(=N2)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C=C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone?

The InChIKey is YDNNIZIPQWRRKH-OUJDMZAPSA-N. The full InChI is InChI=1S/C50H74N8O9S/c1-13-49(9,10)66-30(7)39-44(62)51-33(26-32-20-16-15-17-21-32)47(64)57-24-18-22-35(57)42(60)54-38(29(5)6)48(65)58-25-19-23-36(58)43(61)56-40(31(8)67-50(11,12)14-2)45(63)53-37(28(3)4)46-52-34(27-68-46)41(59)55-39/h13-17,20-21,28-31,33-40H,1-2,18-19,22-27H2,3-12H3,(H,51,62)(H,53,63)(H,54,60)(H,55,59)(H,56,61)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1.

What are the key properties of (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone?

(2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone has a molecular weight of 963.26 g/mol, XLogP of 3.21, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone is sourced from PubChem (CID 10350938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).