1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,5S)-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

C48H75FN2O16 — CID 129045560

IUPAC1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,5S)-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
SMILESC[C@H]1C[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2OC[C@@H](O)C[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)O1)C[C@H](O)[C@H]2NC(=O)NCCCF
InChIInChI=1S/C48H75FN2O16/c1-31-16-13-11-9-7-5-3-4-6-8-10-12-14-17-37(66-46-41(59)25-36(55)30-64-46)27-43-45(51-47(62)50-21-15-20-49)42(60)29-48(63,67-43)28-35(54)24-40(58)38(56)19-18-33(52)23-34(53)26-44(61)65-32(2)22-39(31)57/h3-14,16-17,31-43,45-46,52-60,63H,15,18-30H2,1-2H3,(H2,50,51,62)/b4-3+,7-5+,8-6+,11-9+,12-10+,16-13+,17-14+/t31-,32-,33+,34+,35-,36-,37-,38+,39-,40+,41-,42-,43-,45+,46-,48+/m0/s1
InChIKeyPSZPBNKOMRQIFQ-LVFYQIKHSA-N
MW955.12 g/mol
LogP1.47
Rot. Bonds6

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,5S)-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,5S)-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 129045560) has the molecular formula C48H75FN2O16 and a molecular weight of 955.12 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,5S)-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 Name1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,5S)-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 CID129045560
Molecular FormulaC48H75FN2O16
Molecular Weight955.12 g/mol
Exact Mass954.51
IUPAC Name1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,5S)-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
SMILESC[C@H]1C[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2OC[C@@H](O)C[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)O1)C[C@H](O)[C@H]2NC(=O)NCCCF
InChIInChI=1S/C48H75FN2O16/c1-31-16-13-11-9-7-5-3-4-6-8-10-12-14-17-37(66-46-41(59)25-36(55)30-64-46)27-43-45(51-47(62)50-21-15-20-49)42(60)29-48(63,67-43)28-35(54)24-40(58)38(56)19-18-33(52)23-34(53)26-44(61)65-32(2)22-39(31)57/h3-14,16-17,31-43,45-46,52-60,63H,15,18-30H2,1-2H3,(H2,50,51,62)/b4-3+,7-5+,8-6+,11-9+,12-10+,16-13+,17-14+/t31-,32-,33+,34+,35-,36-,37-,38+,39-,40+,41-,42-,43-,45+,46-,48+/m0/s1
InChIKeyPSZPBNKOMRQIFQ-LVFYQIKHSA-N
XLogP1.47
TPSA297.42 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.12
LogP ≤ 51.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[(1R,3S,5R,6R,9R,11R,15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,5S)-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 with MolForge

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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,5S)-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,5S)-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 129045560) 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,5S)-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,5S)-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,5S)-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 C[C@H]1C[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2OC[C@@H](O)C[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)O1)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,5S)-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 PSZPBNKOMRQIFQ-LVFYQIKHSA-N. The full InChI is InChI=1S/C48H75FN2O16/c1-31-16-13-11-9-7-5-3-4-6-8-10-12-14-17-37(66-46-41(59)25-36(55)30-64-46)27-43-45(51-47(62)50-21-15-20-49)42(60)29-48(63,67-43)28-35(54)24-40(58)38(56)19-18-33(52)23-34(53)26-44(61)65-32(2)22-39(31)57/h3-14,16-17,31-43,45-46,52-60,63H,15,18-30H2,1-2H3,(H2,50,51,62)/b4-3+,7-5+,8-6+,11-9+,12-10+,16-13+,17-14+/t31-,32-,33+,34+,35-,36-,37-,38+,39-,40+,41-,42-,43-,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,5S)-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,5S)-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 955.12 g/mol, XLogP of 1.47, 6 rotatable bonds, 12 hydrogen bond donors, and 16 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,5S)-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 129045560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).