[(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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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

C51H73N5O14S — CID 45267287

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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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 45267287) has the molecular formula C51H73N5O14S and a molecular weight of 1012.23 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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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: 45267287
• Molecular Formula: C51H73N5O14S
• Molecular Weight: 1012.23 g/mol
• Exact Mass: 1011.49
• 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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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(CCCCSc3nc4nc(OC)ccc4[nH]3)C(=O)O[C@]12C
• InChI: InChI=1S/C51H73N5O14S/c1-13-37-51(8)43(56(49(61)70-51)20-14-15-21-71-48-52-33-17-19-38(62-11)53-45(33)54-48)29(4)40(58)27(2)25-50(7,63-12)44(69-47-41(59)34(55(9)10)22-28(3)66-47)30(5)42(31(6)46(60)67-37)68-39(57)24-32-16-18-35-36(23-32)65-26-64-35/h16-19,23,27-31,34,37,41-44,47,59H,13-15,20-22,24-26H2,1-12H3,(H,52,53,54)/t27-,28-,29+,30+,31-,34+,37-,41-,42+,43-,44-,47+,50+,51-/m1/s1
• InChIKey: HLJCMVRGSNJZCQ-CVQOGXCISA-N
• XLogP: 6.36
• TPSA: 219.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.23
LogP ≤ 5	6.36
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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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 45267287) 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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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(CCCCSc3nc4nc(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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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 HLJCMVRGSNJZCQ-CVQOGXCISA-N. The full InChI is InChI=1S/C51H73N5O14S/c1-13-37-51(8)43(56(49(61)70-51)20-14-15-21-71-48-52-33-17-19-38(62-11)53-45(33)54-48)29(4)40(58)27(2)25-50(7,63-12)44(69-47-41(59)34(55(9)10)22-28(3)66-47)30(5)42(31(6)46(60)67-37)68-39(57)24-32-16-18-35-36(23-32)65-26-64-35/h16-19,23,27-31,34,37,41-44,47,59H,13-15,20-22,24-26H2,1-12H3,(H,52,53,54)/t27-,28-,29+,30+,31-,34+,37-,41-,42+,43-,44-,47+,50+,51-/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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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 1012.23 g/mol, XLogP of 6.36, 15 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-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-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 45267287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).