[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate

C35H62N2O10 — CID 11169836

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 11169836) has the molecular formula C35H62N2O10 and a molecular weight of 670.88 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 11169836
• Molecular Formula: C35H62N2O10
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.44
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: C=C1CO[C@H]2[C@@H](C)N(C1)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C35H62N2O10/c1-13-27-35(10,42)31-24(7)37(17-20(3)18-43-31)16-19(2)15-34(9,41)30(22(5)28(39)23(6)32(40)46-27)47-33-29(45-25(8)38)26(36(11)12)14-21(4)44-33/h19,21-24,26-31,33,39,41-42H,3,13-18H2,1-2,4-12H3/t19-,21-,22+,23-,24-,26+,27-,28+,29-,30-,31+,33+,34-,35-/m1/s1
• InChIKey: WHZPQKUYBLOXSD-KYEKTRJOSA-N
• XLogP: 2.51
• TPSA: 147.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.88
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate (CID 11169836) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate is C=C1CO[C@H]2[C@@H](C)N(C1)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is WHZPQKUYBLOXSD-KYEKTRJOSA-N. The full InChI is InChI=1S/C35H62N2O10/c1-13-27-35(10,42)31-24(7)37(17-20(3)18-43-31)16-19(2)15-34(9,41)30(22(5)28(39)23(6)32(40)46-27)47-33-29(45-25(8)38)26(36(11)12)14-21(4)44-33/h19,21-24,26-31,33,39,41-42H,3,13-18H2,1-2,4-12H3/t19-,21-,22+,23-,24-,26+,27-,28+,29-,30-,31+,33+,34-,35-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 670.88 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7S,8S,9R,12R,13R,14S,19R)-12-ethyl-5,8,13-trihydroxy-3,5,7,9,13,19-hexamethyl-17-methylidene-10-oxo-11,15-dioxa-1-azabicyclo[12.4.1]nonadecan-6-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11169836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).