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

C38H58N4O12 — CID 142837306

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

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (PubChem CID 142837306) has the molecular formula C38H58N4O12 and a molecular weight of 762.90 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• PubChem CID: 142837306
• Molecular Formula: C38H58N4O12
• Molecular Weight: 762.90 g/mol
• Exact Mass: 762.41
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(N)=O)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C38H58N4O12/c1-11-26-38(8)31(41-36(48)54-38)21(4)28(44)19(2)17-37(7,53-35(39)47)32(52-34-29(45)25(42(9)10)15-20(3)49-34)22(5)30(23(6)33(46)50-26)51-27(43)16-24-13-12-14-40-18-24/h12-14,18-23,25-26,29-32,34,45H,11,15-17H2,1-10H3,(H2,39,47)(H,41,48)/t19-,20-,21+,22?,23-,25+,26-,29-,30+,31-,32-,34+,37-,38-/m1/s1
• InChIKey: CAPVZQATFUZSLQ-KULONNGRSA-N
• XLogP: 2.91
• TPSA: 215.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (CID 142837306) is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate.

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

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(N)=O)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,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The InChIKey is CAPVZQATFUZSLQ-KULONNGRSA-N. The full InChI is InChI=1S/C38H58N4O12/c1-11-26-38(8)31(41-36(48)54-38)21(4)28(44)19(2)17-37(7,53-35(39)47)32(52-34-29(45)25(42(9)10)15-20(3)49-34)22(5)30(23(6)33(46)50-26)51-27(43)16-24-13-12-14-40-18-24/h12-14,18-23,25-26,29-32,34,45H,11,15-17H2,1-10H3,(H2,39,47)(H,41,48)/t19-,20-,21+,22?,23-,25+,26-,29-,30+,31-,32-,34+,37-,38-/m1/s1.

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

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate has a molecular weight of 762.90 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-9-carbamoyloxy-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is sourced from PubChem (CID 142837306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).