(2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C36H62N2O10 — CID 59878761

About (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59878761) has the molecular formula C36H62N2O10 and a molecular weight of 682.90 g/mol. Its IUPAC name is (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 59878761
• Molecular Formula: C36H62N2O10
• Molecular Weight: 682.90 g/mol
• Exact Mass: 682.44
• IUPAC Name: (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CCC(C)N1C(=O)OC2(C)C1C(C)C(=O)[C@H](C)CC(C)(OC)C(OC1OC(C)CC(N(C)C)C1O)[C@@H](C)C(=O)C(C)(C)C(=O)O[C@@H]2CC
• InChI: InChI=1S/C36H62N2O10/c1-15-20(4)38-28-22(6)26(39)19(3)18-35(10,44-14)30(47-31-27(40)24(37(12)13)17-21(5)45-31)23(7)29(41)34(8,9)32(42)46-25(16-2)36(28,11)48-33(38)43/h19-25,27-28,30-31,40H,15-18H2,1-14H3/t19-,20?,21?,22?,23+,24?,25-,27?,28?,30?,31?,35?,36?/m1/s1
• InChIKey: BZQYKQBEJVDGRH-RFEPRNGZSA-N
• XLogP: 4.38
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.90
LogP ≤ 5	4.38
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 (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59878761) is (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC(C)N1C(=O)OC2(C)C1C(C)C(=O)[C@H](C)CC(C)(OC)C(OC1OC(C)CC(N(C)C)C1O)[C@@H](C)C(=O)C(C)(C)C(=O)O[C@@H]2CC.

What is the InChIKey of (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is BZQYKQBEJVDGRH-RFEPRNGZSA-N. The full InChI is InChI=1S/C36H62N2O10/c1-15-20(4)38-28-22(6)26(39)19(3)18-35(10,44-14)30(47-31-27(40)24(37(12)13)17-21(5)45-31)23(7)29(41)34(8,9)32(42)46-25(16-2)36(28,11)48-33(38)43/h19-25,27-28,30-31,40H,15-18H2,1-14H3/t19-,20?,21?,22?,23+,24?,25-,27?,28?,30?,31?,35?,36?/m1/s1.

What are the key properties of (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 682.90 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R,11R)-15-butan-2-yl-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,5,7,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59878761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).