(2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione

C35H61N3O7 — CID 164785467

About (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione

(2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 164785467) has the molecular formula C35H61N3O7 and a molecular weight of 635.89 g/mol. Its IUPAC name is (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 164785467
• Molecular Formula: C35H61N3O7
• Molecular Weight: 635.89 g/mol
• Exact Mass: 635.45
• IUPAC Name: (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: C=CCN1CC=C([C@H]2[C@@H](C)OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)CN2C)CC1
• InChI: InChI=1S/C35H61N3O7/c1-13-16-38-17-14-26(15-18-38)28-25(5)44-33(41)34(6,7)30(40)24(4)31(35(8,42-12)20-22(2)21-37(28)11)45-32-29(39)27(36(9)10)19-23(3)43-32/h13-14,22-25,27-29,31-32,39H,1,15-21H2,2-12H3/t22-,23-,24+,25-,27+,28-,29-,31-,32+,35-/m1/s1
• InChIKey: CMHURCSGWSOCDT-GQWHQSJYSA-N
• XLogP: 3.52
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.89
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione (CID 164785467) is (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione is C=CCN1CC=C([C@H]2[C@@H](C)OC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)CN2C)CC1.

What is the InChIKey of (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is CMHURCSGWSOCDT-GQWHQSJYSA-N. The full InChI is InChI=1S/C35H61N3O7/c1-13-16-38-17-14-26(15-18-38)28-25(5)44-33(41)34(6,7)30(40)24(4)31(35(8,42-12)20-22(2)21-37(28)11)45-32-29(39)27(36(9)10)19-23(3)43-32/h13-14,22-25,27-29,31-32,39H,1,15-21H2,2-12H3/t22-,23-,24+,25-,27+,28-,29-,31-,32+,35-/m1/s1.

What are the key properties of (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione?

(2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 635.89 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-3-(1-prop-2-enyl-3,6-dihydro-2H-pyridin-4-yl)-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 164785467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).