1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea

C50H81N3O17 — CID 130189146

About 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea

1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea (PubChem CID 130189146) has the molecular formula C50H81N3O17 and a molecular weight of 996.20 g/mol. Its IUPAC name is 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea
• PubChem CID: 130189146
• Molecular Formula: C50H81N3O17
• Molecular Weight: 996.20 g/mol
• Exact Mass: 995.56
• IUPAC Name: 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea
• SMILES: CC1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](NC(=O)NCCCO)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2
• InChI: InChI=1S/C50H81N3O17/c1-30-18-15-13-11-9-7-5-6-8-10-12-14-16-19-37(69-48-47(64)43(51)46(63)33(4)68-48)27-41-44(53-49(65)52-22-17-23-54)40(60)29-50(66,70-41)28-36(57)25-39(59)38(58)21-20-34(55)24-35(56)26-42(61)67-32(3)31(2)45(30)62/h5-16,18-19,30-41,43-48,54-60,62-64,66H,17,20-29,51H2,1-4H3,(H2,52,53,65)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,19-16+/t30-,31-,32?,33+,34+,35+,36-,37-,38+,39+,40-,41-,43-,44+,45+,46+,47-,48-,50+/m0/s1
• InChIKey: LUAVBKIWVHOBLH-PAUXZZMXSA-N
• XLogP: 0.06
• TPSA: 343.67 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.20
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea?

The IUPAC name of 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea (CID 130189146) is 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea.

What is the SMILES notation for 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea?

The canonical SMILES for 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea is CC1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](NC(=O)NCCCO)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2.

What is the InChIKey of 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea?

The InChIKey is LUAVBKIWVHOBLH-PAUXZZMXSA-N. The full InChI is InChI=1S/C50H81N3O17/c1-30-18-15-13-11-9-7-5-6-8-10-12-14-16-19-37(69-48-47(64)43(51)46(63)33(4)68-48)27-41-44(53-49(65)52-22-17-23-54)40(60)29-50(66,70-41)28-36(57)25-39(59)38(58)21-20-34(55)24-35(56)26-42(61)67-32(3)31(2)45(30)62/h5-16,18-19,30-41,43-48,54-60,62-64,66H,17,20-29,51H2,1-4H3,(H2,52,53,65)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,19-16+/t30-,31-,32?,33+,34+,35+,36-,37-,38+,39+,40-,41-,43-,44+,45+,46+,47-,48-,50+/m0/s1.

What are the key properties of 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea?

1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea has a molecular weight of 996.20 g/mol, XLogP of 0.06, 6 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R,6R,9R,11R,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 130189146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).