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

C28H54N2O10 — CID 71263490

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

(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 71263490) has the molecular formula C28H54N2O10 and a molecular weight of 578.74 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 71263490
• Molecular Formula: C28H54N2O10
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.38
• IUPAC Name: (2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@](O)(O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C28H54N2O10/c1-10-20-27(7,36)24(34)18(6)30(9)13-14(2)12-28(37,23(33)16(4)21(31)17(5)25(35)39-20)40-26-22(32)19(29-8)11-15(3)38-26/h14-24,26,29,31-34,36-37H,10-13H2,1-9H3/t14-,15-,16+,17-,18-,19+,20-,21+,22-,23-,24-,26+,27-,28+/m1/s1
• InChIKey: WVHQKRZGUUSSTP-NNHBTCSISA-N
• XLogP: -0.44
• TPSA: 181.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 71263490) is (2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

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

The canonical SMILES for (2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@](O)(O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is WVHQKRZGUUSSTP-NNHBTCSISA-N. The full InChI is InChI=1S/C28H54N2O10/c1-10-20-27(7,36)24(34)18(6)30(9)13-14(2)12-28(37,23(33)16(4)21(31)17(5)25(35)39-20)40-26-22(32)19(29-8)11-15(3)38-26/h14-24,26,29,31-34,36-37H,10-13H2,1-9H3/t14-,15-,16+,17-,18-,19+,20-,21+,22-,23-,24-,26+,27-,28+/m1/s1.

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

(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 578.74 g/mol, XLogP of -0.44, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 71263490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).