(3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

C32H60N2O10 — CID 175171850

About (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

(3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 175171850) has the molecular formula C32H60N2O10 and a molecular weight of 632.84 g/mol. Its IUPAC name is (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 175171850
• Molecular Formula: C32H60N2O10
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.42
• IUPAC Name: (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@@H]([C@@H](CO)[C@@H](CO)CCO)COC(=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/C32H60N2O10/c1-19-14-32(6,41-10)28(44-29-26(38)24(33(7)8)13-20(2)43-29)21(3)27(39)31(4,5)30(40)42-18-25(34(9)15-19)23(17-37)22(16-36)11-12-35/h19-26,28-29,35-38H,11-18H2,1-10H3/t19-,20-,21+,22-,23+,24+,25-,26-,28-,29+,32-/m1/s1
• InChIKey: XYWUHNJLOLCGJQ-ZYLFJTATSA-N
• XLogP: 0.92
• TPSA: 158.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
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 (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 175171850) is (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)[C@@H]([C@@H](CO)[C@@H](CO)CCO)COC(=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 (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is XYWUHNJLOLCGJQ-ZYLFJTATSA-N. The full InChI is InChI=1S/C32H60N2O10/c1-19-14-32(6,41-10)28(44-29-26(38)24(33(7)8)13-20(2)43-29)21(3)27(39)31(4,5)30(40)42-18-25(34(9)15-19)23(17-37)22(16-36)11-12-35/h19-26,28-29,35-38H,11-18H2,1-10H3/t19-,20-,21+,22-,23+,24+,25-,26-,28-,29+,32-/m1/s1.

What are the key properties of (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

(3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 632.84 g/mol, XLogP of 0.92, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8R,9R,10R)-3-[(2S,3S)-1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 175171850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).