1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea

C42H66FN5O10 — CID 166519903

IUPAC1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea
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)N(C)c3ncccn3)[C@H]2Oc2ccc(F)cc2C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C42H66FN5O10/c1-13-32-42(9,54)35(50)28(7)46(10)22-23(2)21-41(8,53)36(26(5)33(49)27(6)37(51)57-32)58-38-34(56-31-16-15-29(43)19-24(31)3)30(20-25(4)55-38)47(11)40(52)48(12)39-44-17-14-18-45-39/h14-19,23,25-28,30,32-36,38,49-50,53-54H,13,20-22H2,1-12H3/t23-,25-,26+,27-,28-,30+,32-,33+,34-,35-,36-,38+,41-,42-/m1/s1
InChIKeyXGVWXFOJVKWONF-LKXJITDLSA-N
MW820.01 g/mol
LogP3.93
Rot. Bonds7

About 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea

1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea (PubChem CID 166519903) has the molecular formula C42H66FN5O10 and a molecular weight of 820.01 g/mol. Its IUPAC name is 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea
PubChem CID166519903
Molecular FormulaC42H66FN5O10
Molecular Weight820.01 g/mol
Exact Mass819.48
IUPAC Name1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea
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)N(C)c3ncccn3)[C@H]2Oc2ccc(F)cc2C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C42H66FN5O10/c1-13-32-42(9,54)35(50)28(7)46(10)22-23(2)21-41(8,53)36(26(5)33(49)27(6)37(51)57-32)58-38-34(56-31-16-15-29(43)19-24(31)3)30(20-25(4)55-38)47(11)40(52)48(12)39-44-17-14-18-45-39/h14-19,23,25-28,30,32-36,38,49-50,53-54H,13,20-22H2,1-12H3/t23-,25-,26+,27-,28-,30+,32-,33+,34-,35-,36-,38+,41-,42-/m1/s1
InChIKeyXGVWXFOJVKWONF-LKXJITDLSA-N
XLogP3.93
TPSA187.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea (CID 166519903) is 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea 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)N(C)c3ncccn3)[C@H]2Oc2ccc(F)cc2C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea?
The InChIKey is XGVWXFOJVKWONF-LKXJITDLSA-N. The full InChI is InChI=1S/C42H66FN5O10/c1-13-32-42(9,54)35(50)28(7)46(10)22-23(2)21-41(8,53)36(26(5)33(49)27(6)37(51)57-32)58-38-34(56-31-16-15-29(43)19-24(31)3)30(20-25(4)55-38)47(11)40(52)48(12)39-44-17-14-18-45-39/h14-19,23,25-28,30,32-36,38,49-50,53-54H,13,20-22H2,1-12H3/t23-,25-,26+,27-,28-,30+,32-,33+,34-,35-,36-,38+,41-,42-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea?
1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea has a molecular weight of 820.01 g/mol, XLogP of 3.93, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-(4-fluoro-2-methylphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-pyrimidin-2-ylurea is sourced from PubChem (CID 166519903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).