N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide

C51H86N2O10 — CID 67413030

About N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide

N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide (PubChem CID 67413030) has the molecular formula C51H86N2O10 and a molecular weight of 887.25 g/mol. Its IUPAC name is N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 67413030
• Molecular Formula: C51H86N2O10
• Molecular Weight: 887.25 g/mol
• Exact Mass: 886.63
• IUPAC Name: N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]2(C)O)[C@@H]1O
• InChI: InChI=1S/C51H86N2O10/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-43(54)53(11)41-33-37(4)61-49(45(41)56)63-47-38(5)44(55)39(6)48(58)62-42(13-2)51(9,60)46(57)40(7)52(10)35-36(3)34-50(47,8)59/h14-15,17-18,20-21,23-24,26-27,29-30,36-42,44-47,49,55-57,59-60H,12-13,16,19,22,25,28,31-35H2,1-11H3/t36-,37-,38+,39-,40-,41+,42-,44+,45-,46-,47-,49+,50-,51-/m1/s1
• InChIKey: PVYSRHZUBBMIIN-QPDNUHOOSA-N
• XLogP: 7.35
• TPSA: 169.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.25
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide (CID 67413030) is N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]2(C)O)[C@@H]1O.

What is the InChIKey of N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is PVYSRHZUBBMIIN-QPDNUHOOSA-N. The full InChI is InChI=1S/C51H86N2O10/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-43(54)53(11)41-33-37(4)61-49(45(41)56)63-47-38(5)44(55)39(6)48(58)62-42(13-2)51(9,60)46(57)40(7)52(10)35-36(3)34-50(47,8)59/h14-15,17-18,20-21,23-24,26-27,29-30,36-42,44-47,49,55-57,59-60H,12-13,16,19,22,25,28,31-35H2,1-11H3/t36-,37-,38+,39-,40-,41+,42-,44+,45-,46-,47-,49+,50-,51-/m1/s1.

What are the key properties of N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide?

N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 887.25 g/mol, XLogP of 7.35, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methyldocosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 67413030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).