3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea

C34H61N5O10 — CID 162467279

IUPAC3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)Nc3cc(C)n(C)n3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C34H61N5O10/c1-12-24-34(9,46)28(42)22(7)35-16-17(2)15-33(8,45)29(20(5)26(40)21(6)30(43)48-24)49-31-27(41)23(14-19(4)47-31)38(10)32(44)36-25-13-18(3)39(11)37-25/h13,17,19-24,26-29,31,35,40-42,45-46H,12,14-16H2,1-11H3,(H,36,37,44)/t17-,19-,20+,21-,22-,23+,24-,26+,27-,28-,29-,31+,33-,34-/m1/s1
InChIKeyHETALDMBWUMBMU-GEZAMHNBSA-N
MW699.89 g/mol
LogP1.28
Rot. Bonds5

About 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea

3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea (PubChem CID 162467279) has the molecular formula C34H61N5O10 and a molecular weight of 699.89 g/mol. Its IUPAC name is 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea
PubChem CID162467279
Molecular FormulaC34H61N5O10
Molecular Weight699.89 g/mol
Exact Mass699.44
IUPAC Name3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)Nc3cc(C)n(C)n3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C34H61N5O10/c1-12-24-34(9,46)28(42)22(7)35-16-17(2)15-33(8,45)29(20(5)26(40)21(6)30(43)48-24)49-31-27(41)23(14-19(4)47-31)38(10)32(44)36-25-13-18(3)39(11)37-25/h13,17,19-24,26-29,31,35,40-42,45-46H,12,14-16H2,1-11H3,(H,36,37,44)/t17-,19-,20+,21-,22-,23+,24-,26+,27-,28-,29-,31+,33-,34-/m1/s1
InChIKeyHETALDMBWUMBMU-GEZAMHNBSA-N
XLogP1.28
TPSA208.10 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.89
LogP ≤ 51.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea?
The IUPAC name of 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea (CID 162467279) is 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea.
What is the SMILES notation for 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea?
The canonical SMILES for 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)Nc3cc(C)n(C)n3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea?
The InChIKey is HETALDMBWUMBMU-GEZAMHNBSA-N. The full InChI is InChI=1S/C34H61N5O10/c1-12-24-34(9,46)28(42)22(7)35-16-17(2)15-33(8,45)29(20(5)26(40)21(6)30(43)48-24)49-31-27(41)23(14-19(4)47-31)38(10)32(44)36-25-13-18(3)39(11)37-25/h13,17,19-24,26-29,31,35,40-42,45-46H,12,14-16H2,1-11H3,(H,36,37,44)/t17-,19-,20+,21-,22-,23+,24-,26+,27-,28-,29-,31+,33-,34-/m1/s1.
What are the key properties of 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea?
3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea has a molecular weight of 699.89 g/mol, XLogP of 1.28, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethylpyrazol-3-yl)-1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-1-methylurea is sourced from PubChem (CID 162467279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).