1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea

C50H88N4O13 — CID 89250689

About 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea

1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea (PubChem CID 89250689) has the molecular formula C50H88N4O13 and a molecular weight of 953.27 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea
• PubChem CID: 89250689
• Molecular Formula: C50H88N4O13
• Molecular Weight: 953.27 g/mol
• Exact Mass: 952.63
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H](CCOC)O[C@@H](C)[C@@H](C)O)[C@H](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)CN(CCCNC(=O)Nc2ccc3c(c2)CCC3)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C50H88N4O13/c1-14-40-50(10,61)44(57)33(6)54(23-16-22-51-48(59)52-38-20-19-36-17-15-18-37(36)26-38)28-29(2)27-49(9,60)45(67-47-42(56)39(53(11)12)25-30(3)63-47)31(4)43(32(5)46(58)65-40)66-41(21-24-62-13)64-35(8)34(7)55/h19-20,26,29-35,39-45,47,55-57,60-61H,14-18,21-25,27-28H2,1-13H3,(H2,51,52,59)/t29-,30-,31+,32-,33-,34-,35+,39+,40-,41+,42-,43+,44-,45-,47+,49-,50-/m1/s1
• InChIKey: DRTNXEHWLCEOMF-WJZWDCIISA-N
• XLogP: 4.22
• TPSA: 221.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.27
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea (CID 89250689) is 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H](CCOC)O[C@@H](C)[C@@H](C)O)[C@H](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)CN(CCCNC(=O)Nc2ccc3c(c2)CCC3)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea?

The InChIKey is DRTNXEHWLCEOMF-WJZWDCIISA-N. The full InChI is InChI=1S/C50H88N4O13/c1-14-40-50(10,61)44(57)33(6)54(23-16-22-51-48(59)52-38-20-19-36-17-15-18-37(36)26-38)28-29(2)27-49(9,60)45(67-47-42(56)39(53(11)12)25-30(3)63-47)31(4)43(32(5)46(58)65-40)66-41(21-24-62-13)64-35(8)34(7)55/h19-20,26,29-35,39-45,47,55-57,60-61H,14-18,21-25,27-28H2,1-13H3,(H2,51,52,59)/t29-,30-,31+,32-,33-,34-,35+,39+,40-,41+,42-,43+,44-,45-,47+,49-,50-/m1/s1.

What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea?

1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea has a molecular weight of 953.27 g/mol, XLogP of 4.22, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]urea is sourced from PubChem (CID 89250689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).