[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate

C32H58N2O9 — CID 71766877

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 71766877) has the molecular formula C32H58N2O9 and a molecular weight of 614.82 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 71766877
• Molecular Formula: C32H58N2O9
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.41
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate
• 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)[C@H]2OC(C)=O)/C(C)=C/[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C32H58N2O9/c1-13-25-32(9,39)29(37)22(7)34(12)16-17(2)14-18(3)27(20(5)26(36)21(6)30(38)42-25)43-31-28(41-23(8)35)24(33(10)11)15-19(4)40-31/h14,17,19-22,24-29,31,36-37,39H,13,15-16H2,1-12H3/b18-14+/t17-,19-,20+,21-,22-,24+,25-,26+,27+,28-,29-,31+,32-/m1/s1
• InChIKey: DWRRZCYPEOQBSI-YBHZCXTDSA-N
• XLogP: 2.35
• TPSA: 138.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate (CID 71766877) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate 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)[C@H]2OC(C)=O)/C(C)=C/[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is DWRRZCYPEOQBSI-YBHZCXTDSA-N. The full InChI is InChI=1S/C32H58N2O9/c1-13-25-32(9,39)29(37)22(7)34(12)16-17(2)14-18(3)27(20(5)26(36)21(6)30(38)42-25)43-31-28(41-23(8)35)24(33(10)11)15-19(4)40-31/h14,17,19-22,24-29,31,36-37,39H,13,15-16H2,1-12H3/b18-14+/t17-,19-,20+,21-,22-,24+,25-,26+,27+,28-,29-,31+,32-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 614.82 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,9E,11R,12S,13S,14R)-2-ethyl-3,4,13-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-9-en-11-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 71766877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).