4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide

C45H78N4O12 — CID 166519863

About 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide

4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide (PubChem CID 166519863) has the molecular formula C45H78N4O12 and a molecular weight of 867.13 g/mol. Its IUPAC name is 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide
• PubChem CID: 166519863
• Molecular Formula: C45H78N4O12
• Molecular Weight: 867.13 g/mol
• Exact Mass: 866.56
• IUPAC Name: 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide
• 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)N3CCN(CC)CC3)[C@H]2Oc2ccc(OC)c(OC(C)C)c2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C45H78N4O12/c1-14-36-45(11,55)39(51)31(9)46-25-27(5)24-44(10,54)40(29(7)37(50)30(8)41(52)60-36)61-42-38(59-32-16-17-34(56-13)35(23-32)57-26(3)4)33(22-28(6)58-42)47(12)43(53)49-20-18-48(15-2)19-21-49/h16-17,23,26-31,33,36-40,42,46,50-51,54-55H,14-15,18-22,24-25H2,1-13H3/t27-,28-,29+,30-,31-,33+,36-,37+,38-,39-,40-,42+,44-,45-/m1/s1
• InChIKey: MFUXFTBIGPAZJW-CVIHATAVSA-N
• XLogP: 3.64
• TPSA: 192.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.13
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide?

The IUPAC name of 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide (CID 166519863) is 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide 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)N3CCN(CC)CC3)[C@H]2Oc2ccc(OC)c(OC(C)C)c2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide?

The InChIKey is MFUXFTBIGPAZJW-CVIHATAVSA-N. The full InChI is InChI=1S/C45H78N4O12/c1-14-36-45(11,55)39(51)31(9)46-25-27(5)24-44(10,54)40(29(7)37(50)30(8)41(52)60-36)61-42-38(59-32-16-17-34(56-13)35(23-32)57-26(3)4)33(22-28(6)58-42)47(12)43(53)49-20-18-48(15-2)19-21-49/h16-17,23,26-31,33,36-40,42,46,50-51,54-55H,14-15,18-22,24-25H2,1-13H3/t27-,28-,29+,30-,31-,33+,36-,37+,38-,39-,40-,42+,44-,45-/m1/s1.

What are the key properties of 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide?

4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide has a molecular weight of 867.13 g/mol, XLogP of 3.64, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[(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-(4-methoxy-3-propan-2-yloxyphenoxy)-6-methyloxan-4-yl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 166519863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).