(6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one

C36H70N4O8 — CID 167098021

About (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one

(6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one (PubChem CID 167098021) has the molecular formula C36H70N4O8 and a molecular weight of 686.98 g/mol. Its IUPAC name is (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one.

Molecular Properties

• Compound Name: (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one
• PubChem CID: 167098021
• Molecular Formula: C36H70N4O8
• Molecular Weight: 686.98 g/mol
• Exact Mass: 686.52
• IUPAC Name: (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)C(C2CCN(C[C@H](CO)N(C)C)CC2)CO[C@@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C36H70N4O8/c1-23-18-36(6,45-12)32(48-33-30(42)28(38(9)10)17-24(2)47-33)25(3)31(43)35(4,5)34(44)46-22-29(39(11)19-23)26-13-15-40(16-14-26)20-27(21-41)37(7)8/h23-30,32-34,41-42,44H,13-22H2,1-12H3/t23-,24-,25+,27-,28+,29?,30-,32-,33+,34-,36-/m1/s1
• InChIKey: CDARBUPIJQUUOM-TZZDNXRKSA-N
• XLogP: 1.74
• TPSA: 127.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.98
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one?

The IUPAC name of (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one (CID 167098021) is (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one.

What is the SMILES notation for (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one?

The canonical SMILES for (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one is CO[C@]1(C)C[C@@H](C)CN(C)C(C2CCN(C[C@H](CO)N(C)C)CC2)CO[C@@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one?

The InChIKey is CDARBUPIJQUUOM-TZZDNXRKSA-N. The full InChI is InChI=1S/C36H70N4O8/c1-23-18-36(6,45-12)32(48-33-30(42)28(38(9)10)17-24(2)47-33)25(3)31(43)35(4,5)34(44)46-22-29(39(11)19-23)26-13-15-40(16-14-26)20-27(21-41)37(7)8/h23-30,32-34,41-42,44H,13-22H2,1-12H3/t23-,24-,25+,27-,28+,29?,30-,32-,33+,34-,36-/m1/s1.

What are the key properties of (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one?

(6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one has a molecular weight of 686.98 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,9R,10R,13R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(2R)-2-(dimethylamino)-3-hydroxypropyl]piperidin-4-yl]-13-hydroxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecan-11-one is sourced from PubChem (CID 167098021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).