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-methylurea

C46H72N2O16 — CID 129045284

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-methylurea
SMILESCNC(=O)N[C@H]1[C@@H]2C[C@@H](O[C@@H]3OC[C@@H](O)C[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)C[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2
InChIInChI=1S/C46H72N2O16/c1-29-16-14-12-10-8-6-4-5-7-9-11-13-15-17-35(63-44-39(56)23-34(52)28-61-44)25-41-43(48-45(59)47-3)40(57)27-46(60,64-41)26-33(51)22-38(55)36(53)19-18-31(49)21-32(50)24-42(58)62-30(2)20-37(29)54/h4-17,29-41,43-44,49-57,60H,18-28H2,1-3H3,(H2,47,48,59)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39-,40-,41-,43+,44-,46+/m0/s1
InChIKeyJPIXGOBVROWPJD-NSAIMQKYSA-N
MW909.08 g/mol
LogP0.74
Rot. Bonds3

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-methylurea

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-methylurea (PubChem CID 129045284) has the molecular formula C46H72N2O16 and a molecular weight of 909.08 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-methylurea.

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-methylurea
PubChem CID129045284
Molecular FormulaC46H72N2O16
Molecular Weight909.08 g/mol
Exact Mass908.49
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-methylurea
SMILESCNC(=O)N[C@H]1[C@@H]2C[C@@H](O[C@@H]3OC[C@@H](O)C[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)C[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2
InChIInChI=1S/C46H72N2O16/c1-29-16-14-12-10-8-6-4-5-7-9-11-13-15-17-35(63-44-39(56)23-34(52)28-61-44)25-41-43(48-45(59)47-3)40(57)27-46(60,64-41)26-33(51)22-38(55)36(53)19-18-31(49)21-32(50)24-42(58)62-30(2)20-37(29)54/h4-17,29-41,43-44,49-57,60H,18-28H2,1-3H3,(H2,47,48,59)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39-,40-,41-,43+,44-,46+/m0/s1
InChIKeyJPIXGOBVROWPJD-NSAIMQKYSA-N
XLogP0.74
TPSA297.42 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.08
LogP ≤ 50.74
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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-methylurea 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-methylurea?
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-methylurea (CID 129045284) 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-methylurea.
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-methylurea?
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-methylurea is CNC(=O)N[C@H]1[C@@H]2C[C@@H](O[C@@H]3OC[C@@H](O)C[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)C[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2.
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-methylurea?
The InChIKey is JPIXGOBVROWPJD-NSAIMQKYSA-N. The full InChI is InChI=1S/C46H72N2O16/c1-29-16-14-12-10-8-6-4-5-7-9-11-13-15-17-35(63-44-39(56)23-34(52)28-61-44)25-41-43(48-45(59)47-3)40(57)27-46(60,64-41)26-33(51)22-38(55)36(53)19-18-31(49)21-32(50)24-42(58)62-30(2)20-37(29)54/h4-17,29-41,43-44,49-57,60H,18-28H2,1-3H3,(H2,47,48,59)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t29-,30-,31+,32+,33-,34-,35-,36+,37-,38+,39-,40-,41-,43+,44-,46+/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-methylurea?
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-methylurea has a molecular weight of 909.08 g/mol, XLogP of 0.74, 3 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-methylurea is sourced from PubChem (CID 129045284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).