(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C50H78N4O13S — CID 42622047

About (1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 42622047) has the molecular formula C50H78N4O13S and a molecular weight of 975.26 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-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)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 42622047
• Molecular Formula: C50H78N4O13S
• Molecular Weight: 975.26 g/mol
• Exact Mass: 974.53
• IUPAC Name: (1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-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]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)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)C2C(SCCn3ccc(-c4cccnc4)n3)C(=O)O[C@@]21C
• InChI: InChI=1S/C50H78N4O13S/c1-15-36-50(10)38(42(46(59)67-50)68-22-21-54-20-18-34(52-54)33-17-16-19-51-26-33)29(4)39(55)27(2)24-49(9,61-14)44(66-47-40(56)35(53(11)12)23-28(3)62-47)30(5)41(31(6)45(58)64-36)65-37-25-48(8,60-13)43(57)32(7)63-37/h16-20,26-32,35-38,40-44,47,56-57H,15,21-25H2,1-14H3/t27-,28-,29?,30+,31-,32-,35+,36-,37+,38?,40-,41+,42?,43+,44-,47+,48-,49-,50-/m1/s1
• InChIKey: DRFXEECJAJWHNZ-WXFDAYSFSA-N
• XLogP: 5.32
• TPSA: 199.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.26
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-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)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 42622047) is (1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-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)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-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)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-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]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)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)C2C(SCCn3ccc(-c4cccnc4)n3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is DRFXEECJAJWHNZ-WXFDAYSFSA-N. The full InChI is InChI=1S/C50H78N4O13S/c1-15-36-50(10)38(42(46(59)67-50)68-22-21-54-20-18-34(52-54)33-17-16-19-51-26-33)29(4)39(55)27(2)24-49(9,61-14)44(66-47-40(56)35(53(11)12)23-28(3)62-47)30(5)41(31(6)45(58)64-36)65-37-25-48(8,60-13)43(57)32(7)63-37/h16-20,26-32,35-38,40-44,47,56-57H,15,21-25H2,1-14H3/t27-,28-,29?,30+,31-,32-,35+,36-,37+,38?,40-,41+,42?,43+,44-,47+,48-,49-,50-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 975.26 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[2-(3-pyridin-3-ylpyrazol-1-yl)ethylsulfanyl]-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 42622047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).