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

C37H64N4O7 — CID 170608300

IUPAC(8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)CCCN(C)C(C2CCN(Cc3c(C)ccn3C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1OC1OC(C)CC(N(C)C)[C@H]1O
InChIInChI=1S/C37H64N4O7/c1-24-13-18-40(10)29(24)22-41-19-14-27(15-20-41)30-23-46-35(44)36(4,5)32(43)26(3)33(37(6,45-11)16-12-17-39(30)9)48-34-31(42)28(38(7)8)21-25(2)47-34/h13,18,25-28,30-31,33-34,42H,12,14-17,19-23H2,1-11H3/t25?,26-,28?,30?,31+,33+,34?,37+/m0/s1
InChIKeyIDVLVOHLMAKYCY-BFHZLPNUSA-N
MW676.94 g/mol
LogP3.63
Rot. Bonds7

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

(8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 170608300) has the molecular formula C37H64N4O7 and a molecular weight of 676.94 g/mol. Its IUPAC name is (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

Compound Name(8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
PubChem CID170608300
Molecular FormulaC37H64N4O7
Molecular Weight676.94 g/mol
Exact Mass676.48
IUPAC Name(8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)CCCN(C)C(C2CCN(Cc3c(C)ccn3C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1OC1OC(C)CC(N(C)C)[C@H]1O
InChIInChI=1S/C37H64N4O7/c1-24-13-18-40(10)29(24)22-41-19-14-27(15-20-41)30-23-46-35(44)36(4,5)32(43)26(3)33(37(6,45-11)16-12-17-39(30)9)48-34-31(42)28(38(7)8)21-25(2)47-34/h13,18,25-28,30-31,33-34,42H,12,14-17,19-23H2,1-11H3/t25?,26-,28?,30?,31+,33+,34?,37+/m0/s1
InChIKeyIDVLVOHLMAKYCY-BFHZLPNUSA-N
XLogP3.63
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
The IUPAC name of (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 170608300) is (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.
What is the SMILES notation for (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
The canonical SMILES for (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)CCCN(C)C(C2CCN(Cc3c(C)ccn3C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1OC1OC(C)CC(N(C)C)[C@H]1O.
What is the InChIKey of (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
The InChIKey is IDVLVOHLMAKYCY-BFHZLPNUSA-N. The full InChI is InChI=1S/C37H64N4O7/c1-24-13-18-40(10)29(24)22-41-19-14-27(15-20-41)30-23-46-35(44)36(4,5)32(43)26(3)33(37(6,45-11)16-12-17-39(30)9)48-34-31(42)28(38(7)8)21-25(2)47-34/h13,18,25-28,30-31,33-34,42H,12,14-17,19-23H2,1-11H3/t25?,26-,28?,30?,31+,33+,34?,37+/m0/s1.
What are the key properties of (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?
(8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 676.94 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R)-9-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[(1,3-dimethylpyrrol-2-yl)methyl]piperidin-4-yl]-8-methoxy-4,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 170608300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).