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

C48H76FN3O16 — CID 129045562

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

1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-fluoropropyl)urea (PubChem CID 129045562) has the molecular formula C48H76FN3O16 and a molecular weight of 970.14 g/mol. Its IUPAC name is 1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-fluoropropyl)urea.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-fluoropropyl)urea
• PubChem CID: 129045562
• Molecular Formula: C48H76FN3O16
• Molecular Weight: 970.14 g/mol
• Exact Mass: 969.52
• IUPAC Name: 1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-fluoropropyl)urea
• SMILES: CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2OC[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)C[C@@H]1O)C[C@H](O)[C@H]2NC(=O)NCCCF
• InChI: InChI=1S/C48H76FN3O16/c1-30-16-13-11-9-7-5-3-4-6-8-10-12-14-17-35(67-46-45(62)43(50)40(60)29-65-46)26-41-44(52-47(63)51-21-15-20-49)39(59)28-48(64,68-41)27-34(55)24-38(58)36(56)19-18-32(53)23-33(54)25-42(61)66-31(2)22-37(30)57/h3-14,16-17,30-41,43-46,53-60,62,64H,15,18-29,50H2,1-2H3,(H2,51,52,63)/b4-3+,7-5+,8-6+,11-9+,12-10+,16-13+,17-14+/t30?,31-,32+,33+,34-,35-,36+,37-,38+,39-,40+,41-,43-,44+,45-,46-,48+/m0/s1
• InChIKey: CTSKRDOCFWZZCR-XBRZKUQNSA-N
• XLogP: 0.40
• TPSA: 323.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.14
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-fluoropropyl)urea (CID 129045562) is 1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-fluoropropyl)urea.

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

The canonical SMILES for 1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-fluoropropyl)urea is CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2OC[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)C[C@@H]1O)C[C@H](O)[C@H]2NC(=O)NCCCF.

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

The InChIKey is CTSKRDOCFWZZCR-XBRZKUQNSA-N. The full InChI is InChI=1S/C48H76FN3O16/c1-30-16-13-11-9-7-5-3-4-6-8-10-12-14-17-35(67-46-45(62)43(50)40(60)29-65-46)26-41-44(52-47(63)51-21-15-20-49)39(59)28-48(64,68-41)27-34(55)24-38(58)36(56)19-18-32(53)23-33(54)25-42(61)66-31(2)22-37(30)57/h3-14,16-17,30-41,43-46,53-60,62,64H,15,18-29,50H2,1-2H3,(H2,51,52,63)/b4-3+,7-5+,8-6+,11-9+,12-10+,16-13+,17-14+/t30?,31-,32+,33+,34-,35-,36+,37-,38+,39-,40+,41-,43-,44+,45-,46-,48+/m0/s1.

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

1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-fluoropropyl)urea has a molecular weight of 970.14 g/mol, XLogP of 0.40, 6 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]-3-(3-fluoropropyl)urea is sourced from PubChem (CID 129045562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).