(8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C46H69N5O10 — CID 163637594

About (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 163637594) has the molecular formula C46H69N5O10 and a molecular weight of 852.08 g/mol. Its IUPAC name is (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 163637594
• Molecular Formula: C46H69N5O10
• Molecular Weight: 852.08 g/mol
• Exact Mass: 851.50
• IUPAC Name: (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: C=CC12OC(=O)N(CCCC(C)(C)n3cnc(-c4cccnc4)c3)C1[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC1OC(C)CC(N(C)C)[C@H]1O)C(C)C(=O)C(C)C(=O)OC2CC
• InChI: InChI=1S/C46H69N5O10/c1-14-35-46(15-2)39(51(43(56)61-46)21-17-19-44(8,9)50-25-33(48-26-50)32-18-16-20-47-24-32)29(5)36(52)27(3)23-45(10,57-13)40(30(6)37(53)31(7)41(55)59-35)60-42-38(54)34(49(11)12)22-28(4)58-42/h15-16,18,20,24-31,34-35,38-40,42,54H,2,14,17,19,21-23H2,1,3-13H3/t27-,28?,29+,30?,31?,34?,35?,38-,39?,40-,42?,45+,46?/m1/s1
• InChIKey: IBNJLTAPOKGZNH-PCNTZHQMSA-N
• XLogP: 5.83
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.08
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 163637594) is (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C=CC12OC(=O)N(CCCC(C)(C)n3cnc(-c4cccnc4)c3)C1[C@@H](C)C(=O)[C@H](C)C[C@](C)(OC)[C@H](OC1OC(C)CC(N(C)C)[C@H]1O)C(C)C(=O)C(C)C(=O)OC2CC.

What is the InChIKey of (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is IBNJLTAPOKGZNH-PCNTZHQMSA-N. The full InChI is InChI=1S/C46H69N5O10/c1-14-35-46(15-2)39(51(43(56)61-46)21-17-19-44(8,9)50-25-33(48-26-50)32-18-16-20-47-24-32)29(5)36(52)27(3)23-45(10,57-13)40(30(6)37(53)31(7)41(55)59-35)60-42-38(54)34(49(11)12)22-28(4)58-42/h15-16,18,20,24-31,34-35,38-40,42,54H,2,14,17,19,21-23H2,1,3-13H3/t27-,28?,29+,30?,31?,34?,35?,38-,39?,40-,42?,45+,46?/m1/s1.

What are the key properties of (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 852.08 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,11R,13R)-8-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-ethenyl-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 163637594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).