(3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione

C35H64N4O8 — CID 166149431

About (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione

(3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149431) has the molecular formula C35H64N4O8 and a molecular weight of 668.92 g/mol. Its IUPAC name is (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 166149431
• Molecular Formula: C35H64N4O8
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.47
• IUPAC Name: (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C(C)=O)[C@@H](CN2CCN(C(C)C)CC2)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/C35H64N4O8/c1-22(2)38-15-13-37(14-16-38)20-27-21-45-33(43)34(7,8)30(42)25(5)31(35(9,44-12)18-23(3)19-39(27)26(6)40)47-32-29(41)28(36(10)11)17-24(4)46-32/h22-25,27-29,31-32,41H,13-21H2,1-12H3/t23-,24-,25+,27+,28+,29-,31-,32+,35-/m1/s1
• InChIKey: UEQYIWCLAHJRDZ-AEDDGCIVSA-N
• XLogP: 2.26
• TPSA: 121.32 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	668.92
LogP ≤ 5	2.26
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 (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149431) is (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C(C)=O)[C@@H](CN2CCN(C(C)C)CC2)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)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is UEQYIWCLAHJRDZ-AEDDGCIVSA-N. The full InChI is InChI=1S/C35H64N4O8/c1-22(2)38-15-13-37(14-16-38)20-27-21-45-33(43)34(7,8)30(42)25(5)31(35(9,44-12)18-23(3)19-39(27)26(6)40)47-32-29(41)28(36(10)11)17-24(4)46-32/h22-25,27-29,31-32,41H,13-21H2,1-12H3/t23-,24-,25+,27+,28+,29-,31-,32+,35-/m1/s1.

What are the key properties of (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione?

(3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 668.92 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8R,9R,10R)-4-acetyl-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).