[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate

C39H63N3O8 — CID 175971641

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 175971641) has the molecular formula C39H63N3O8 and a molecular weight of 701.95 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 175971641
• Molecular Formula: C39H63N3O8
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.46
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate
• SMILES: CNC1CCC2(CC1)COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)[C@](C)(OC)C[C@@H](C)CN2C
• InChI: InChI=1S/C39H63N3O8/c1-25-22-38(6,46-11)33(50-35-31(30(41(8)9)21-26(2)48-35)49-34(44)28-15-13-12-14-16-28)27(3)32(43)37(4,5)36(45)47-24-39(42(10)23-25)19-17-29(40-7)18-20-39/h12-16,25-27,29-31,33,35,40H,17-24H2,1-11H3/t25-,26-,27+,29?,30+,31-,33-,35+,38-,39?/m1/s1
• InChIKey: GLQIGKQJFSQVJS-PXBNAPGISA-N
• XLogP: 4.71
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 175971641) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate is CNC1CCC2(CC1)COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)[C@](C)(OC)C[C@@H](C)CN2C.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate?

The InChIKey is GLQIGKQJFSQVJS-PXBNAPGISA-N. The full InChI is InChI=1S/C39H63N3O8/c1-25-22-38(6,46-11)33(50-35-31(30(41(8)9)21-26(2)48-35)49-34(44)28-15-13-12-14-16-28)27(3)32(43)37(4,5)36(45)47-24-39(42(10)23-25)19-17-29(40-7)18-20-39/h12-16,25-27,29-31,33,35,40H,17-24H2,1-11H3/t25-,26-,27+,29?,30+,31-,33-,35+,38-,39?/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 701.95 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(9R,11R,12R,13R)-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(methylamino)-14,16-dioxo-17-oxa-7-azaspiro[5.12]octadecan-12-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 175971641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).