N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide

C36H61N3O10 — CID 167573218

About N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide

N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide (PubChem CID 167573218) has the molecular formula C36H61N3O10 and a molecular weight of 695.90 g/mol. Its IUPAC name is N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide
• PubChem CID: 167573218
• Molecular Formula: C36H61N3O10
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.44
• IUPAC Name: N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(C(=O)N(C)C3CC3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2CC(=O)O[C@@]21C
• InChI: InChI=1S/C36H61N3O10/c1-12-27-36(7)24(15-28(40)49-36)22(5)37-18-19(2)17-35(6,45-11)31(20(3)29(41)21(4)33(44)47-27)48-34-30(42)25(38(8)9)16-26(46-34)32(43)39(10)23-13-14-23/h19-27,30-31,34,37,42H,12-18H2,1-11H3/t19-,20+,21?,22-,24-,25?,26?,27-,30?,31-,34?,35-,36+/m1/s1
• InChIKey: GEMMVFAYMFBETE-KDLNCVPDSA-N
• XLogP: 2.31
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide?

The IUPAC name of N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide (CID 167573218) is N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide?

The canonical SMILES for N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](OC2OC(C(=O)N(C)C3CC3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2CC(=O)O[C@@]21C.

What is the InChIKey of N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide?

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

What are the key properties of N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide?

N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide has a molecular weight of 695.90 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 167573218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).