[(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate

C33H56N4O11 — CID 142145998

About [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate

[(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate (PubChem CID 142145998) has the molecular formula C33H56N4O11 and a molecular weight of 684.83 g/mol. Its IUPAC name is [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate
• PubChem CID: 142145998
• Molecular Formula: C33H56N4O11
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.39
• IUPAC Name: [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C(O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC(N)O)C[C@@H](C)/C(=N\OC(C)=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C33H56N4O11/c1-12-23-33(9)27(35-31(42)47-33)18(4)25(36-48-21(7)38)16(2)15-32(8,46-30(34)41)28(19(5)26(39)20(6)29(40)44-23)45-24-14-22(37(10)11)13-17(3)43-24/h16-20,22-24,27-28,30,41H,12-15,34H2,1-11H3,(H,35,42)/b36-25+/t16-,17-,18+,19+,20-,22+,23-,24+,27-,28?,30?,32-,33-/m1/s1
• InChIKey: NBNNTQONLPYLDJ-ZQUXRDRCSA-N
• XLogP: 2.46
• TPSA: 197.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate?

The IUPAC name of [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate (CID 142145998) is [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate.

What is the SMILES notation for [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate?

The canonical SMILES for [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)C(O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(OC(N)O)C[C@@H](C)/C(=N\OC(C)=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate?

The InChIKey is NBNNTQONLPYLDJ-ZQUXRDRCSA-N. The full InChI is InChI=1S/C33H56N4O11/c1-12-23-33(9)27(35-31(42)47-33)18(4)25(36-48-21(7)38)16(2)15-32(8,46-30(34)41)28(19(5)26(39)20(6)29(40)44-23)45-24-14-22(37(10)11)13-17(3)43-24/h16-20,22-24,27-28,30,41H,12-15,34H2,1-11H3,(H,35,42)/b36-25+/t16-,17-,18+,19+,20-,22+,23-,24+,27-,28?,30?,32-,33-/m1/s1.

What are the key properties of [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate?

[(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate has a molecular weight of 684.83 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(1S,2R,5R,7R,9R,11R,13R,14R)-9-[amino(hydroxy)methoxy]-8-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-12-ylidene]amino] acetate is sourced from PubChem (CID 142145998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).