(10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione

C36H62N4O7 — CID 174270806

About (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione

(10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione (PubChem CID 174270806) has the molecular formula C36H62N4O7 and a molecular weight of 662.91 g/mol. Its IUPAC name is (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione.

Molecular Properties

• Compound Name: (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione
• PubChem CID: 174270806
• Molecular Formula: C36H62N4O7
• Molecular Weight: 662.91 g/mol
• Exact Mass: 662.46
• IUPAC Name: (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)CCCN(CCc2ccncc2)CCOC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C36H62N4O7/c1-25-23-36(6,44-10)32(47-33-30(41)29(38(7)8)22-26(2)46-33)27(3)31(42)35(4,5)34(43)45-21-20-40(18-11-17-39(9)24-25)19-14-28-12-15-37-16-13-28/h12-13,15-16,25-27,29-30,32-33,41H,11,14,17-24H2,1-10H3/t25-,26-,27+,29+,30-,32-,33+,36-/m1/s1
• InChIKey: WZMUIUHQBHRLKG-VLZLXMDPSA-N
• XLogP: 3.28
• TPSA: 113.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.91
LogP ≤ 5	3.28
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 (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione?

The IUPAC name of (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione (CID 174270806) is (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione.

What is the SMILES notation for (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione?

The canonical SMILES for (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione is CO[C@]1(C)C[C@@H](C)CN(C)CCCN(CCc2ccncc2)CCOC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione?

The InChIKey is WZMUIUHQBHRLKG-VLZLXMDPSA-N. The full InChI is InChI=1S/C36H62N4O7/c1-25-23-36(6,44-10)32(47-33-30(41)29(38(7)8)22-26(2)46-33)27(3)31(42)35(4,5)34(43)45-21-20-40(18-11-17-39(9)24-25)19-14-28-12-15-37-16-13-28/h12-13,15-16,25-27,29-30,32-33,41H,11,14,17-24H2,1-10H3/t25-,26-,27+,29+,30-,32-,33+,36-/m1/s1.

What are the key properties of (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione?

(10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione has a molecular weight of 662.91 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(2-pyridin-4-ylethyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione is sourced from PubChem (CID 174270806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).