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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea

C47H75N3O12 — CID 166520009

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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea

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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea (PubChem CID 166520009) has the molecular formula C47H75N3O12 and a molecular weight of 874.13 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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea.

Molecular Properties

• Compound Name: 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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea
• PubChem CID: 166520009
• Molecular Formula: C47H75N3O12
• Molecular Weight: 874.13 g/mol
• Exact Mass: 873.54
• IUPAC Name: 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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea
• SMILES: 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)c3ccccc3)[C@H]2Oc2ccc(OC)c(OC(C)C)c2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C47H75N3O12/c1-15-38-47(10,56)41(52)32(8)48(11)26-28(4)25-46(9,55)42(30(6)39(51)31(7)43(53)61-38)62-44-40(60-34-21-22-36(57-14)37(24-34)58-27(2)3)35(23-29(5)59-44)50(13)45(54)49(12)33-19-17-16-18-20-33/h16-22,24,27-32,35,38-42,44,51-52,55-56H,15,23,25-26H2,1-14H3/t28-,29-,30+,31-,32-,35+,38-,39+,40-,41-,42-,44+,46-,47-/m1/s1
• InChIKey: ISAXWDHTWJLEMW-GHDKMEGISA-N
• XLogP: 5.48
• TPSA: 180.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.13
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea (CID 166520009) 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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea.

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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea 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)c3ccccc3)[C@H]2Oc2ccc(OC)c(OC(C)C)c2)[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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

The InChIKey is ISAXWDHTWJLEMW-GHDKMEGISA-N. The full InChI is InChI=1S/C47H75N3O12/c1-15-38-47(10,56)41(52)32(8)48(11)26-28(4)25-46(9,55)42(30(6)39(51)31(7)43(53)61-38)62-44-40(60-34-21-22-36(57-14)37(24-34)58-27(2)3)35(23-29(5)59-44)50(13)45(54)49(12)33-19-17-16-18-20-33/h16-22,24,27-32,35,38-42,44,51-52,55-56H,15,23,25-26H2,1-14H3/t28-,29-,30+,31-,32-,35+,38-,39+,40-,41-,42-,44+,46-,47-/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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea?

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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea has a molecular weight of 874.13 g/mol, XLogP of 5.48, 10 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-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-1,3-dimethyl-3-phenylurea is sourced from PubChem (CID 166520009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).