(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C38H56N4O10S — CID 89472965

About (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 89472965) has the molecular formula C38H56N4O10S and a molecular weight of 760.95 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 89472965
• Molecular Formula: C38H56N4O10S
• Molecular Weight: 760.95 g/mol
• Exact Mass: 760.37
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C=C[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(SCCn3cnc4c(C)ncnc43)C(=O)O[C@@]21C
• InChI: InChI=1S/C38H56N4O10S/c1-11-26-38(9)27(31(35(47)52-38)53-15-14-42-18-41-28-24(7)39-17-40-33(28)42)21(4)29(44)19(2)16-37(8,48-10)32(22(5)30(45)23(6)34(46)50-26)51-36-25(43)13-12-20(3)49-36/h12-13,17-23,25-27,30-32,36,43,45H,11,14-16H2,1-10H3/t19-,20-,21-,22+,23-,25-,26-,27+,30+,31?,32-,36+,37-,38-/m1/s1
• InChIKey: LMMZGPZPYYRIHC-RYYLBITLSA-N
• XLogP: 3.82
• TPSA: 181.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.95
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 89472965) is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C=C[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2C(SCCn3cnc4c(C)ncnc43)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is LMMZGPZPYYRIHC-RYYLBITLSA-N. The full InChI is InChI=1S/C38H56N4O10S/c1-11-26-38(9)27(31(35(47)52-38)53-15-14-42-18-41-28-24(7)39-17-40-33(28)42)21(4)29(44)19(2)16-37(8,48-10)32(22(5)30(45)23(6)34(46)50-26)51-36-25(43)13-12-20(3)49-36/h12-13,17-23,25-27,30-32,36,43,45H,11,14-16H2,1-10H3/t19-,20-,21-,22+,23-,25-,26-,27+,30+,31?,32-,36+,37-,38-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 760.95 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-6-hydroxy-8-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(6-methylpurin-9-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 89472965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).