(2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C21H41NO7 — CID 71256786

About (2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 71256786) has the molecular formula C21H41NO7 and a molecular weight of 419.56 g/mol. Its IUPAC name is (2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 71256786
• Molecular Formula: C21H41NO7
• Molecular Weight: 419.56 g/mol
• Exact Mass: 419.29
• IUPAC Name: (2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C(O)[C@](C)(O)C[C@@H](C)CNC(C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C21H41NO7/c1-8-15-21(7,28)18(25)14(5)22-10-11(2)9-20(6,27)17(24)12(3)16(23)13(4)19(26)29-15/h11-18,22-25,27-28H,8-10H2,1-7H3/t11-,12+,13-,14?,15-,16+,17?,18-,20-,21-/m1/s1
• InChIKey: YVQORMRYJIKZSU-PEWNLOAHSA-N
• XLogP: 0.18
• TPSA: 139.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.56
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 71256786) is (2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

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

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

What is the InChIKey of (2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is YVQORMRYJIKZSU-PEWNLOAHSA-N. The full InChI is InChI=1S/C21H41NO7/c1-8-15-21(7,28)18(25)14(5)22-10-11(2)9-20(6,27)17(24)12(3)16(23)13(4)19(26)29-15/h11-18,22-25,27-28H,8-10H2,1-7H3/t11-,12+,13-,14?,15-,16+,17?,18-,20-,21-/m1/s1.

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

(2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 419.56 g/mol, XLogP of 0.18, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,8R,10R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 71256786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).