N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

C36H61N3O10 — CID 89187784

About N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (PubChem CID 89187784) has the molecular formula C36H61N3O10 and a molecular weight of 695.89 g/mol. Its IUPAC name is N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
• PubChem CID: 89187784
• Molecular Formula: C36H61N3O10
• Molecular Weight: 695.89 g/mol
• Exact Mass: 695.44
• IUPAC Name: N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
• SMILES: [H]/N=C1/CO[C@@H]2[C@@H](C)/C(=N/C(=O)CC)[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(=O)C(C)(C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C36H61N3O10/c1-13-25-36(10,44)31-21(5)27(38-26(40)14-2)19(3)16-35(9,46-18-23(37)17-45-31)30(22(6)29(42)34(7,8)33(43)48-25)49-32-28(41)24(39(11)12)15-20(4)47-32/h19-22,24-25,28,30-32,37,41,44H,13-18H2,1-12H3/b37-23-,38-27+/t19-,20-,21+,22+,24+,25-,28-,30-,31-,32+,35-,36-/m1/s1
• InChIKey: SSILTAUTHZKKRC-QKMSYVMSSA-N
• XLogP: 3.35
• TPSA: 177.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.89
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The IUPAC name of N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (CID 89187784) is N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.

What is the SMILES notation for N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The canonical SMILES for N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is [H]/N=C1/CO[C@@H]2[C@@H](C)/C(=N/C(=O)CC)[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(=O)C(C)(C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The InChIKey is SSILTAUTHZKKRC-QKMSYVMSSA-N. The full InChI is InChI=1S/C36H61N3O10/c1-13-25-36(10,44)31-21(5)27(38-26(40)14-2)19(3)16-35(9,46-18-23(37)17-45-31)30(22(6)29(42)34(7,8)33(43)48-25)49-32-28(41)24(39(11)12)15-20(4)47-32/h19-22,24-25,28,30-32,37,41,44H,13-18H2,1-12H3/b37-23-,38-27+/t19-,20-,21+,22+,24+,25-,28-,30-,31-,32+,35-,36-/m1/s1.

What are the key properties of N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide has a molecular weight of 695.89 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-13-imino-2,6,6,8,10,16,18-heptamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is sourced from PubChem (CID 89187784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).