(3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione

C35H64N4O7 — CID 166149549

IUPAC(3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(C(=O)C(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1
InChIInChI=1S/C35H64N4O7/c1-23(2)32(41)39-15-13-38(14-16-39)21-28-22-44-33(42)34(6,7)30(40)26(5)31(35(8,43-12)19-24(3)20-37(28)11)46-29-18-27(36(9)10)17-25(4)45-29/h23-29,31H,13-22H2,1-12H3/t24-,25-,26+,27+,28-,29+,31-,35-/m1/s1
InChIKeyHPBYWVPZMGUTBO-LARZMKAXSA-N
MW652.92 g/mol
LogP3.15
Rot. Bonds7

About (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione

(3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149549) has the molecular formula C35H64N4O7 and a molecular weight of 652.92 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

Compound Name(3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
PubChem CID166149549
Molecular FormulaC35H64N4O7
Molecular Weight652.92 g/mol
Exact Mass652.48
IUPAC Name(3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(C(=O)C(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1
InChIInChI=1S/C35H64N4O7/c1-23(2)32(41)39-15-13-38(14-16-39)21-28-22-44-33(42)34(6,7)30(40)26(5)31(35(8,43-12)19-24(3)20-37(28)11)46-29-18-27(36(9)10)17-25(4)45-29/h23-29,31H,13-22H2,1-12H3/t24-,25-,26+,27+,28-,29+,31-,35-/m1/s1
InChIKeyHPBYWVPZMGUTBO-LARZMKAXSA-N
XLogP3.15
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.92
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione?
The IUPAC name of (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149549) is (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione.
What is the SMILES notation for (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione?
The canonical SMILES for (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(C(=O)C(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1.
What is the InChIKey of (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione?
The InChIKey is HPBYWVPZMGUTBO-LARZMKAXSA-N. The full InChI is InChI=1S/C35H64N4O7/c1-23(2)32(41)39-15-13-38(14-16-39)21-28-22-44-33(42)34(6,7)30(40)26(5)31(35(8,43-12)19-24(3)20-37(28)11)46-29-18-27(36(9)10)17-25(4)45-29/h23-29,31H,13-22H2,1-12H3/t24-,25-,26+,27+,28-,29+,31-,35-/m1/s1.
What are the key properties of (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione?
(3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 652.92 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).