(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C38H67N3O10 — CID 71488587

About (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 71488587) has the molecular formula C38H67N3O10 and a molecular weight of 725.96 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 71488587
• Molecular Formula: C38H67N3O10
• Molecular Weight: 725.96 g/mol
• Exact Mass: 725.48
• IUPAC Name: (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)C(C)[C@@](O)(CNCc2cccc(C)c2O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C38H67N3O10/c1-12-29-37(9,47)32(44)26(7)40-18-21(2)17-36(8,46)33(51-35-31(43)28(41(10)11)16-23(4)49-35)24(5)38(48,25(6)34(45)50-29)20-39-19-27-15-13-14-22(3)30(27)42/h13-15,21,23-26,28-29,31-33,35,39-40,42-44,46-48H,12,16-20H2,1-11H3/t21-,23-,24-,25?,26-,28+,29-,31-,32-,33-,35+,36+,37-,38-/m1/s1
• InChIKey: WHDHLXXREIZKML-ROSOWSQESA-N
• XLogP: 1.81
• TPSA: 193.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.96
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 71488587) is (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)C(C)[C@@](O)(CNCc2cccc(C)c2O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[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 (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is WHDHLXXREIZKML-ROSOWSQESA-N. The full InChI is InChI=1S/C38H67N3O10/c1-12-29-37(9,47)32(44)26(7)40-18-21(2)17-36(8,46)33(51-35-31(43)28(41(10)11)16-23(4)49-35)24(5)38(48,25(6)34(45)50-29)20-39-19-27-15-13-14-22(3)30(27)42/h13-15,21,23-26,28-29,31-33,35,39-40,42-44,46-48H,12,16-20H2,1-11H3/t21-,23-,24-,25?,26-,28+,29-,31-,32-,33-,35+,36+,37-,38-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 725.96 g/mol, XLogP of 1.81, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10S,11R,12R,13R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-13-[[(2-hydroxy-3-methylphenyl)methylamino]methyl]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 71488587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).