[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate

C53H92N4O15 — CID 45482389

About [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate

[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 45482389) has the molecular formula C53H92N4O15 and a molecular weight of 1025.33 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate
• PubChem CID: 45482389
• Molecular Formula: C53H92N4O15
• Molecular Weight: 1025.33 g/mol
• Exact Mass: 1024.66
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate
• SMILES: CCCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O
• InChI: InChI=1S/C53H92N4O15/c1-17-19-20-25-54-49(60)71-45-35(7)57(14)30-31(3)27-51(9,62)44(70-48-42(58)39(56(12)13)26-32(4)66-48)33(5)43(34(6)47(59)68-40(18-2)53(45,11)63)69-41-28-52(10,65-16)46(36(8)67-41)72-50(61)55-29-37-21-23-38(64-15)24-22-37/h21-24,31-36,39-46,48,58,62-63H,17-20,25-30H2,1-16H3,(H,54,60)(H,55,61)/t31-,32-,33+,34-,35-,36+,39+,40-,41+,42-,43+,44-,45-,46+,48+,51+,52-,53-/m1/s1
• InChIKey: ATYLTSNQNAHAAO-DLAILYJNSA-N
• XLogP: 5.77
• TPSA: 225.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.33
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate?

The IUPAC name of [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate (CID 45482389) is [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate?

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate is CCCCCNC(=O)O[C@@H]1[C@@H](C)N(C)C[C@H](C)C[C@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3ccc(OC)cc3)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O.

What is the InChIKey of [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate?

The InChIKey is ATYLTSNQNAHAAO-DLAILYJNSA-N. The full InChI is InChI=1S/C53H92N4O15/c1-17-19-20-25-54-49(60)71-45-35(7)57(14)30-31(3)27-51(9,62)44(70-48-42(58)39(56(12)13)26-32(4)66-48)33(5)43(34(6)47(59)68-40(18-2)53(45,11)63)69-41-28-52(10,65-16)46(36(8)67-41)72-50(61)55-29-37-21-23-38(64-15)24-22-37/h21-24,31-36,39-46,48,58,62-63H,17-20,25-30H2,1-16H3,(H,54,60)(H,55,61)/t31-,32-,33+,34-,35-,36+,39+,40-,41+,42-,43+,44-,45-,46+,48+,51+,52-,53-/m1/s1.

What are the key properties of [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate?

[(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 1025.33 g/mol, XLogP of 5.77, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(2R,3R,4R,5R,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,10-dihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-4-(pentylcarbamoyloxy)-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 45482389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).