N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide

C35H58N2O9 — CID 11693122

About N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide

N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide (PubChem CID 11693122) has the molecular formula C35H58N2O9 and a molecular weight of 650.85 g/mol. Its IUPAC name is N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide
• PubChem CID: 11693122
• Molecular Formula: C35H58N2O9
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.41
• IUPAC Name: N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide
• SMILES: C=C1CO[C@H]2[C@@H](C)/C(=N\C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)/C=C(/C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C35H58N2O9/c1-13-27-35(10,41)31-24(7)28(36-25(8)38)22(5)16-34(9,43-18-19(2)17-42-31)30(20(3)14-21(4)32(40)45-27)46-33-29(39)26(37(11)12)15-23(6)44-33/h14,20,22-24,26-27,29-31,33,39,41H,2,13,15-18H2,1,3-12H3/b21-14-,36-28-/t20-,22+,23+,24-,26-,27+,29+,30+,31-,33-,34+,35+/m0/s1
• InChIKey: BGNATBGMLGFOOO-FCOJJMGMSA-N
• XLogP: 3.85
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide?

The IUPAC name of N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide (CID 11693122) is N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide.

What is the SMILES notation for N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide?

The canonical SMILES for N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide is C=C1CO[C@H]2[C@@H](C)/C(=N\C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)/C=C(/C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide?

The InChIKey is BGNATBGMLGFOOO-FCOJJMGMSA-N. The full InChI is InChI=1S/C35H58N2O9/c1-13-27-35(10,41)31-24(7)28(36-25(8)38)22(5)16-34(9,43-18-19(2)17-42-31)30(20(3)14-21(4)32(40)45-27)46-33-29(39)26(37(11)12)15-23(6)44-33/h14,20,22-24,26-27,29-31,33,39,41H,2,13,15-18H2,1,3-12H3/b21-14-,36-28-/t20-,22+,23+,24-,26-,27+,29+,30+,31-,33-,34+,35+/m0/s1.

What are the key properties of N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide?

N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide has a molecular weight of 650.85 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3R,6Z,8S,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5-oxo-4,11,15-trioxabicyclo[8.5.4]nonadec-6-en-17-ylidene]acetamide is sourced from PubChem (CID 11693122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).