(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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione

C34H59N5O6 — CID 167097906

IUPAC(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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)C(C2CN(Cc3cnn(C)c3)C2)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/C34H59N5O6/c1-22-14-34(6,42-11)31(45-29-13-27(36(7)8)12-23(2)44-29)24(3)30(40)33(4,5)32(41)43-21-28(37(9)16-22)26-19-39(20-26)18-25-15-35-38(10)17-25/h15,17,22-24,26-29,31H,12-14,16,18-21H2,1-11H3/t22-,23-,24+,27+,28?,29+,31-,34-/m1/s1
InChIKeyVZNVKDLMDYWAOO-YLXVGTIQSA-N
MW633.88 g/mol
LogP3.21
Rot. Bonds7

About (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione

(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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167097906) has the molecular formula C34H59N5O6 and a molecular weight of 633.88 g/mol. Its IUPAC name is (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

Compound Name(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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
PubChem CID167097906
Molecular FormulaC34H59N5O6
Molecular Weight633.88 g/mol
Exact Mass633.45
IUPAC Name(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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)C(C2CN(Cc3cnn(C)c3)C2)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/C34H59N5O6/c1-22-14-34(6,42-11)31(45-29-13-27(36(7)8)12-23(2)44-29)24(3)30(40)33(4,5)32(41)43-21-28(37(9)16-22)26-19-39(20-26)18-25-15-35-38(10)17-25/h15,17,22-24,26-29,31H,12-14,16,18-21H2,1-11H3/t22-,23-,24+,27+,28?,29+,31-,34-/m1/s1
InChIKeyVZNVKDLMDYWAOO-YLXVGTIQSA-N
XLogP3.21
TPSA98.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.88
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione?
The IUPAC name of (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 167097906) is (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione.
What is the SMILES notation for (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione?
The canonical SMILES for (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)C(C2CN(Cc3cnn(C)c3)C2)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 (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione?
The InChIKey is VZNVKDLMDYWAOO-YLXVGTIQSA-N. The full InChI is InChI=1S/C34H59N5O6/c1-22-14-34(6,42-11)31(45-29-13-27(36(7)8)12-23(2)44-29)24(3)30(40)33(4,5)32(41)43-21-28(37(9)16-22)26-19-39(20-26)18-25-15-35-38(10)17-25/h15,17,22-24,26-29,31H,12-14,16,18-21H2,1-11H3/t22-,23-,24+,27+,28?,29+,31-,34-/m1/s1.
What are the key properties of (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione?
(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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 633.88 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167097906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).