[(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate

C40H64N2O13 — CID 10123311

About [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate

[(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate (PubChem CID 10123311) has the molecular formula C40H64N2O13 and a molecular weight of 780.95 g/mol. Its IUPAC name is [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate.

Molecular Properties

• Compound Name: [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate
• PubChem CID: 10123311
• Molecular Formula: C40H64N2O13
• Molecular Weight: 780.95 g/mol
• Exact Mass: 780.44
• IUPAC Name: [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate
• SMILES: CCC1OC(=O)[C@H](C)[C@@H](OC(=O)C(OCOC)c2ccccc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@H]2OC(=O)O[C@]12C
• InChI: InChI=1S/C40H64N2O13/c1-12-28-40(8)34(54-38(46)55-40)23(4)29(41)21(2)19-39(7,47)33(53-37-30(43)27(42(9)10)18-22(3)50-37)24(5)31(25(6)35(44)51-28)52-36(45)32(49-20-48-11)26-16-14-13-15-17-26/h13-17,21-25,27-34,37,43,47H,12,18-20,41H2,1-11H3/t21-,22-,23+,24?,25-,27+,28?,29+,30-,31+,32?,33-,34-,37+,39+,40-/m1/s1
• InChIKey: BMFHCLXXZPGLAS-MWPHRIQSSA-N
• XLogP: 3.71
• TPSA: 194.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.95
LogP ≤ 5	3.71
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate?

The IUPAC name of [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate (CID 10123311) is [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate.

What is the SMILES notation for [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate?

The canonical SMILES for [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate is CCC1OC(=O)[C@H](C)[C@@H](OC(=O)C(OCOC)c2ccccc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@H]2OC(=O)O[C@]12C.

What is the InChIKey of [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate?

The InChIKey is BMFHCLXXZPGLAS-MWPHRIQSSA-N. The full InChI is InChI=1S/C40H64N2O13/c1-12-28-40(8)34(54-38(46)55-40)23(4)29(41)21(2)19-39(7,47)33(53-37-30(43)27(42(9)10)18-22(3)50-37)24(5)31(25(6)35(44)51-28)52-36(45)32(49-20-48-11)26-16-14-13-15-17-26/h13-17,21-25,27-34,37,43,47H,12,18-20,41H2,1-11H3/t21-,22-,23+,24?,25-,27+,28?,29+,30-,31+,32?,33-,34-,37+,39+,40-/m1/s1.

What are the key properties of [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate?

[(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate has a molecular weight of 780.95 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,6S,7S,8R,9S,11R,12S,13S,14R)-12-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl] 2-(methoxymethoxy)-2-phenylacetate is sourced from PubChem (CID 10123311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).