[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate

C43H68N4O11 — CID 70789301

IUPAC[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2cccnc2)[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]2NC(=O)O[C@@]21C
InChIInChI=1S/C43H68N4O11/c1-14-31-43(10)35(45-39(51)58-43)25(4)32(48)23(2)19-42(9,53-13)36(57-38-33(49)29(46(11)12)18-24(3)54-38)26(5)34(27(6)37(50)55-31)56-40(52)47-22-41(7,8)20-30(47)28-16-15-17-44-21-28/h15-17,21,23-27,29-31,33-36,38,49H,14,18-20,22H2,1-13H3,(H,45,51)/t23-,24-,25-,26+,27-,29+,30-,31-,33-,34+,35-,36-,38+,42-,43-/m1/s1
InChIKeyVHVKUBLHTMYUJJ-KYRVNRAPSA-N
MW817.03 g/mol
LogP5.28
Rot. Bonds7

About [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate

[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate (PubChem CID 70789301) has the molecular formula C43H68N4O11 and a molecular weight of 817.03 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate
PubChem CID70789301
Molecular FormulaC43H68N4O11
Molecular Weight817.03 g/mol
Exact Mass816.49
IUPAC Name[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2cccnc2)[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]2NC(=O)O[C@@]21C
InChIInChI=1S/C43H68N4O11/c1-14-31-43(10)35(45-39(51)58-43)25(4)32(48)23(2)19-42(9,53-13)36(57-38-33(49)29(46(11)12)18-24(3)54-38)26(5)34(27(6)37(50)55-31)56-40(52)47-22-41(7,8)20-30(47)28-16-15-17-44-21-28/h15-17,21,23-27,29-31,33-36,38,49H,14,18-20,22H2,1-13H3,(H,45,51)/t23-,24-,25-,26+,27-,29+,30-,31-,33-,34+,35-,36-,38+,42-,43-/m1/s1
InChIKeyVHVKUBLHTMYUJJ-KYRVNRAPSA-N
XLogP5.28
TPSA175.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.03
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate?
The IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate (CID 70789301) is [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate?
The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)(C)C[C@@H]2c2cccnc2)[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]2NC(=O)O[C@@]21C.
What is the InChIKey of [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate?
The InChIKey is VHVKUBLHTMYUJJ-KYRVNRAPSA-N. The full InChI is InChI=1S/C43H68N4O11/c1-14-31-43(10)35(45-39(51)58-43)25(4)32(48)23(2)19-42(9,53-13)36(57-38-33(49)29(46(11)12)18-24(3)54-38)26(5)34(27(6)37(50)55-31)56-40(52)47-22-41(7,8)20-30(47)28-16-15-17-44-21-28/h15-17,21,23-27,29-31,33-36,38,49H,14,18-20,22H2,1-13H3,(H,45,51)/t23-,24-,25-,26+,27-,29+,30-,31-,33-,34+,35-,36-,38+,42-,43-/m1/s1.
What are the key properties of [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate?
[(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate has a molecular weight of 817.03 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6S,7S,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] (2R)-4,4-dimethyl-2-pyridin-3-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70789301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).