(3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione

C36H67N3O7 — CID 166149551

IUPAC(3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCCCN1CCC[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@@H]1CCCN(C)C1CCCC1
InChIInChI=1S/C36H67N3O7/c1-11-20-39-22-15-19-36(6,43-10)32(46-33-30(40)29(37(7)8)23-25(2)45-33)26(3)31(41)35(4,5)34(42)44-24-28(39)18-14-21-38(9)27-16-12-13-17-27/h25-30,32-33,40H,11-24H2,1-10H3/t25-,26+,28+,29+,30-,32-,33+,36-/m1/s1
InChIKeySDMAWIUAVUWFMV-RSBNCPAQSA-N
MW653.95 g/mol
LogP4.51
Rot. Bonds11

About (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione

(3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149551) has the molecular formula C36H67N3O7 and a molecular weight of 653.95 g/mol. Its IUPAC name is (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

Compound Name(3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione
PubChem CID166149551
Molecular FormulaC36H67N3O7
Molecular Weight653.95 g/mol
Exact Mass653.50
IUPAC Name(3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCCCN1CCC[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@@H]1CCCN(C)C1CCCC1
InChIInChI=1S/C36H67N3O7/c1-11-20-39-22-15-19-36(6,43-10)32(46-33-30(40)29(37(7)8)23-25(2)45-33)26(3)31(41)35(4,5)34(42)44-24-28(39)18-14-21-38(9)27-16-12-13-17-27/h25-30,32-33,40H,11-24H2,1-10H3/t25-,26+,28+,29+,30-,32-,33+,36-/m1/s1
InChIKeySDMAWIUAVUWFMV-RSBNCPAQSA-N
XLogP4.51
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.95
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?
The IUPAC name of (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149551) is (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione.
What is the SMILES notation for (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?
The canonical SMILES for (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione is CCCN1CCC[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@@H]1CCCN(C)C1CCCC1.
What is the InChIKey of (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?
The InChIKey is SDMAWIUAVUWFMV-RSBNCPAQSA-N. The full InChI is InChI=1S/C36H67N3O7/c1-11-20-39-22-15-19-36(6,43-10)32(46-33-30(40)29(37(7)8)23-25(2)45-33)26(3)31(41)35(4,5)34(42)44-24-28(39)18-14-21-38(9)27-16-12-13-17-27/h25-30,32-33,40H,11-24H2,1-10H3/t25-,26+,28+,29+,30-,32-,33+,36-/m1/s1.
What are the key properties of (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?
(3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 653.95 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9R,10R)-3-[3-[cyclopentyl(methyl)amino]propyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-8,10,12,12-tetramethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).