[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate

C43H68N4O12 — CID 142837326

About [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate

[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate (PubChem CID 142837326) has the molecular formula C43H68N4O12 and a molecular weight of 833.03 g/mol. Its IUPAC name is [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate
• PubChem CID: 142837326
• Molecular Formula: C43H68N4O12
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.48
• IUPAC Name: [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cccnc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](N)[C@]1(C)OC=O
• InChI: InChI=1S/C43H68N4O12/c1-13-32-43(10,54-23-48)36(44)27(6)33(49)25(4)21-42(9,59-41(53)46-19-15-17-30-16-14-18-45-22-30)37(58-40-34(50)31(47(11)12)20-26(5)55-40)28(7)35(29(8)39(52)56-32)57-38(51)24(2)3/h14-18,22-29,31-32,34-37,40,50H,13,19-21,44H2,1-12H3,(H,46,53)/b17-15+/t25-,26-,27+,28+,29-,31+,32-,34-,35+,36-,37-,40+,42-,43-/m1/s1
• InChIKey: IVOGEXAKEQMWLM-IUAWIALISA-N
• XLogP: 4.06
• TPSA: 215.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate?

The IUPAC name of [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate (CID 142837326) is [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate.

What is the SMILES notation for [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate?

The canonical SMILES for [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/c2cccnc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](N)[C@]1(C)OC=O.

What is the InChIKey of [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate?

The InChIKey is IVOGEXAKEQMWLM-IUAWIALISA-N. The full InChI is InChI=1S/C43H68N4O12/c1-13-32-43(10,54-23-48)36(44)27(6)33(49)25(4)21-42(9,59-41(53)46-19-15-17-30-16-14-18-45-22-30)37(58-40-34(50)31(47(11)12)20-26(5)55-40)28(7)35(29(8)39(52)56-32)57-38(51)24(2)3/h14-18,22-29,31-32,34-37,40,50H,13,19-21,44H2,1-12H3,(H,46,53)/b17-15+/t25-,26-,27+,28+,29-,31+,32-,34-,35+,36-,37-,40+,42-,43-/m1/s1.

What are the key properties of [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate?

[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate has a molecular weight of 833.03 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-12-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-formyloxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-7-[[(E)-3-pyridin-3-ylprop-2-enyl]carbamoyloxy]-oxacyclotetradec-4-yl] 2-methylpropanoate is sourced from PubChem (CID 142837326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).