(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C74H132N2O25 — CID 161447382

About (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 161447382) has the molecular formula C74H132N2O25 and a molecular weight of 1449.86 g/mol. Its IUPAC name is (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

Molecular Properties

• Compound Name: (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• PubChem CID: 161447382
• Molecular Formula: C74H132N2O25
• Molecular Weight: 1449.86 g/mol
• Exact Mass: 1448.91
• IUPAC Name: (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• SMILES: CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C.CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N3CCOCC3)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C39H69NO13.C35H63NO12/c1-12-27(41)39(10,45)34-22(4)30-20(2)18-38(9,53-30)33(52-36-29(42)26(17-21(3)48-36)40-13-15-47-16-14-40)23(5)31(24(6)35(44)51-34)50-28-19-37(8,46-11)32(43)25(7)49-28;1-12-23(37)35(10,41)30-18(4)26-16(2)14-34(9,48-26)29(47-32-25(38)22(36)13-17(3)43-32)19(5)27(20(6)31(40)46-30)45-24-15-33(8,42-11)28(39)21(7)44-24/h20-34,36,41-43,45H,12-19H2,1-11H3;16-30,32,37-39,41H,12-15,36H2,1-11H3/t20?,21?,22-,23-,24+,25?,26?,27+,28-,29?,30?,31-,32-,33+,34+,36-,37?,38-,39+;16?,17?,18-,19-,20+,21?,22?,23+,24-,25?,26?,27-,28-,29+,30+,32-,33?,34-,35+/m00/s1
• InChIKey: WABLEIBLVVOJIL-GLAHJDKSSA-N
• XLogP: 4.41
• TPSA: 363.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.86
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The IUPAC name of (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 161447382) is (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

What is the SMILES notation for (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The canonical SMILES for (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C.CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N3CCOCC3)C2O)[C@]2(C)CC(C)C(O2)[C@@H]1C.

What is the InChIKey of (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The InChIKey is WABLEIBLVVOJIL-GLAHJDKSSA-N. The full InChI is InChI=1S/C39H69NO13.C35H63NO12/c1-12-27(41)39(10,45)34-22(4)30-20(2)18-38(9,53-30)33(52-36-29(42)26(17-21(3)48-36)40-13-15-47-16-14-40)23(5)31(24(6)35(44)51-34)50-28-19-37(8,46-11)32(43)25(7)49-28;1-12-23(37)35(10,41)30-18(4)26-16(2)14-34(9,48-26)29(47-32-25(38)22(36)13-17(3)43-32)19(5)27(20(6)31(40)46-30)45-24-15-33(8,42-11)28(39)21(7)44-24/h20-34,36,41-43,45H,12-19H2,1-11H3;16-30,32,37-39,41H,12-15,36H2,1-11H3/t20?,21?,22-,23-,24+,25?,26?,27+,28-,29?,30?,31-,32-,33+,34+,36-,37?,38-,39+;16?,17?,18-,19-,20+,21?,22?,23+,24-,25?,26?,27-,28-,29+,30+,32-,33?,34-,35+/m00/s1.

What are the key properties of (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

(2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 1449.86 g/mol, XLogP of 4.41, 17 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,7S,8S,9R,10S)-9-[(2S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one;(2S,3R,6R,7S,8S,9R,10S)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S)-3-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 161447382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).