(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol

C35H64N6O5 — CID 172550202

IUPAC(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(c3ncccn3)CC2)COCC(C)(C)C[C@@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C35H64N6O5/c1-25-19-35(6,43-10)31(46-32-30(42)29(38(7)8)18-27(3)45-32)26(2)20-34(4,5)24-44-23-28(39(9)21-25)22-40-14-16-41(17-15-40)33-36-12-11-13-37-33/h11-13,25-32,42H,14-24H2,1-10H3/t25-,26-,27-,28-,29+,30-,31-,32+,35-/m1/s1
InChIKeySJLLHTCDKUKDIE-UZVGGWEQSA-N
MW648.93 g/mol
LogP3.22
Rot. Bonds7

About (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol

(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol (PubChem CID 172550202) has the molecular formula C35H64N6O5 and a molecular weight of 648.93 g/mol. Its IUPAC name is (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol
PubChem CID172550202
Molecular FormulaC35H64N6O5
Molecular Weight648.93 g/mol
Exact Mass648.49
IUPAC Name(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(c3ncccn3)CC2)COCC(C)(C)C[C@@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C35H64N6O5/c1-25-19-35(6,43-10)31(46-32-30(42)29(38(7)8)18-27(3)45-32)26(2)20-34(4,5)24-44-23-28(39(9)21-25)22-40-14-16-41(17-15-40)33-36-12-11-13-37-33/h11-13,25-32,42H,14-24H2,1-10H3/t25-,26-,27-,28-,29+,30-,31-,32+,35-/m1/s1
InChIKeySJLLHTCDKUKDIE-UZVGGWEQSA-N
XLogP3.22
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol?
The IUPAC name of (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol (CID 172550202) is (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol.
What is the SMILES notation for (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol?
The canonical SMILES for (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(c3ncccn3)CC2)COCC(C)(C)C[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 (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol?
The InChIKey is SJLLHTCDKUKDIE-UZVGGWEQSA-N. The full InChI is InChI=1S/C35H64N6O5/c1-25-19-35(6,43-10)31(46-32-30(42)29(38(7)8)18-27(3)45-32)26(2)20-34(4,5)24-44-23-28(39(9)21-25)22-40-14-16-41(17-15-40)33-36-12-11-13-37-33/h11-13,25-32,42H,14-24H2,1-10H3/t25-,26-,27-,28-,29+,30-,31-,32+,35-/m1/s1.
What are the key properties of (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol?
(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol has a molecular weight of 648.93 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,6R,8R,9R,10R)-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-oxa-4-azacyclotridec-9-yl]oxy]-6-methyloxan-3-ol is sourced from PubChem (CID 172550202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).