(E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea

C33H55N3O10 — CID 20704567

About (E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea

(E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea (PubChem CID 20704567) has the molecular formula C33H55N3O10 and a molecular weight of 653.81 g/mol. Its IUPAC name is (E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea.

Molecular Properties

• Compound Name: (E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea
• PubChem CID: 20704567
• Molecular Formula: C33H55N3O10
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.39
• IUPAC Name: (E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea
• SMILES: C=C1CO[C@H]2C/C(=N\C(N)=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(=O)[C@@H](C)C(=O)O[C@@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C33H55N3O10/c1-11-24-33(8,41)25-13-22(35-31(34)40)18(3)14-32(7,43-16-17(2)15-42-25)28(20(5)26(37)21(6)29(39)45-24)46-30-27(38)23(36(9)10)12-19(4)44-30/h18-21,23-25,27-28,30,38,41H,2,11-16H2,1,3-10H3,(H2,34,40)/b35-22+/t18-,19-,20+,21-,23+,24+,25+,27-,28-,30+,32-,33-/m1/s1
• InChIKey: XBFKMBWMPWZKAD-XYQTZUFDSA-N
• XLogP: 2.39
• TPSA: 179.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea (CID 20704567) is (E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea.

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

The canonical SMILES for (E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea is C=C1CO[C@H]2C/C(=N\C(N)=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(=O)[C@@H](C)C(=O)O[C@@H](CC)[C@@]2(C)O.

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

The InChIKey is XBFKMBWMPWZKAD-XYQTZUFDSA-N. The full InChI is InChI=1S/C33H55N3O10/c1-11-24-33(8,41)25-13-22(35-31(34)40)18(3)14-32(7,43-16-17(2)15-42-25)28(20(5)26(37)21(6)29(39)45-24)46-30-27(38)23(36(9)10)12-19(4)44-30/h18-21,23-25,27-28,30,38,41H,2,11-16H2,1,3-10H3,(H2,34,40)/b35-22+/t18-,19-,20+,21-,23+,24+,25+,27-,28-,30+,32-,33-/m1/s1.

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

(E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea has a molecular weight of 653.81 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[(1S,2S,3S,6R,8R,9R,10R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]urea is sourced from PubChem (CID 20704567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).