(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C60H90Cl2N2O16S — CID 58166271

About (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 58166271) has the molecular formula C60H90Cl2N2O16S and a molecular weight of 1198.35 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-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,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 58166271
• Molecular Formula: C60H90Cl2N2O16S
• Molecular Weight: 1198.35 g/mol
• Exact Mass: 1196.54
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-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]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCCOc3cc(C(=O)Cc4c(Cl)cncc4Cl)ccc3OC)C(=O)O[C@@]21C
• InChI: InChI=1S/C60H90Cl2N2O16S/c1-17-46-60(12)48(52(56(70)80-60)81-22-18-21-74-45-24-38(19-20-44(45)71-14)43(65)25-39-40(61)28-63-29-41(39)62)34(6)49(66)32(4)26-59(11,73-16)54(79-57-50(67)42(23-33(5)75-57)64(13)30-31(2)3)35(7)51(36(8)55(69)77-46)78-47-27-58(10,72-15)53(68)37(9)76-47/h19-20,24,28-29,31-37,42,46-48,50-54,57,67-68H,17-18,21-23,25-27,30H2,1-16H3/t32-,33-,34-,35+,36-,37+,42+,46-,47+,48+,50-,51+,52+,53+,54-,57+,58-,59-,60-/m1/s1
• InChIKey: JNRBMNNIZFNLDR-ZGSVVOSUSA-N
• XLogP: 8.99
• TPSA: 217.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.35
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-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,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 58166271) is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-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,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-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,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-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]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCCOc3cc(C(=O)Cc4c(Cl)cncc4Cl)ccc3OC)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is JNRBMNNIZFNLDR-ZGSVVOSUSA-N. The full InChI is InChI=1S/C60H90Cl2N2O16S/c1-17-46-60(12)48(52(56(70)80-60)81-22-18-21-74-45-24-38(19-20-44(45)71-14)43(65)25-39-40(61)28-63-29-41(39)62)34(6)49(66)32(4)26-59(11,73-16)54(79-57-50(67)42(23-33(5)75-57)64(13)30-31(2)3)35(7)51(36(8)55(69)77-46)78-47-27-58(10,72-15)53(68)37(9)76-47/h19-20,24,28-29,31-37,42,46-48,50-54,57,67-68H,17-18,21-23,25-27,30H2,1-16H3/t32-,33-,34-,35+,36-,37+,42+,46-,47+,48+,50-,51+,52+,53+,54-,57+,58-,59-,60-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 1198.35 g/mol, XLogP of 8.99, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[3-[5-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2-methoxyphenoxy]propylsulfanyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-8-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-methylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 58166271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).