[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate

C50H71N5O14S — CID 45269878

About [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate

[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate (PubChem CID 45269878) has the molecular formula C50H71N5O14S and a molecular weight of 998.21 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate
• PubChem CID: 45269878
• Molecular Formula: C50H71N5O14S
• Molecular Weight: 998.21 g/mol
• Exact Mass: 997.47
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc3c(c2)OCO3)[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@H](C)[C@H]2N(CCCSc3nc4nc(OC)ccc4[nH]3)C(=O)O[C@]12C
• InChI: InChI=1S/C50H71N5O14S/c1-13-36-50(8)42(55(48(60)69-50)19-14-20-70-47-51-32-16-18-37(61-11)52-44(32)53-47)28(4)39(57)26(2)24-49(7,62-12)43(68-46-40(58)33(54(9)10)21-27(3)65-46)29(5)41(30(6)45(59)66-36)67-38(56)23-31-15-17-34-35(22-31)64-25-63-34/h15-18,22,26-30,33,36,40-43,46,58H,13-14,19-21,23-25H2,1-12H3,(H,51,52,53)/t26-,27-,28+,29+,30-,33+,36-,40-,41+,42-,43-,46+,49+,50-/m1/s1
• InChIKey: VPIFXTBNKLZGHC-OIUDITPUSA-N
• XLogP: 5.97
• TPSA: 219.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.21
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate?

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate (CID 45269878) is [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate.

What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate?

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc3c(c2)OCO3)[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@H](C)[C@H]2N(CCCSc3nc4nc(OC)ccc4[nH]3)C(=O)O[C@]12C.

What is the InChIKey of [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate?

The InChIKey is VPIFXTBNKLZGHC-OIUDITPUSA-N. The full InChI is InChI=1S/C50H71N5O14S/c1-13-36-50(8)42(55(48(60)69-50)19-14-20-70-47-51-32-16-18-37(61-11)52-44(32)53-47)28(4)39(57)26(2)24-49(7,62-12)43(68-46-40(58)33(54(9)10)21-27(3)65-46)29(5)41(30(6)45(59)66-36)67-38(56)23-31-15-17-34-35(22-31)64-25-63-34/h15-18,22,26-30,33,36,40-43,46,58H,13-14,19-21,23-25H2,1-12H3,(H,51,52,53)/t26-,27-,28+,29+,30-,33+,36-,40-,41+,42-,43-,46+,49+,50-/m1/s1.

What are the key properties of [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate?

[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate has a molecular weight of 998.21 g/mol, XLogP of 5.97, 14 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,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[3-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]propyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-(1,3-benzodioxol-5-yl)acetate is sourced from PubChem (CID 45269878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).