8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone

C22H34N2O9 — CID 142203880

IUPAC8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone
SMILESC[C@@H]1C[C@H](N(C)C)[C@@H](O)C(OC2CCCCCC3NC(=O)OC3C(=O)OC(=O)C(=O)CC2)O1
InChIInChI=1S/C22H34N2O9/c1-12-11-15(24(2)3)17(26)21(30-12)31-13-7-5-4-6-8-14-18(32-22(29)23-14)20(28)33-19(27)16(25)10-9-13/h12-15,17-18,21,26H,4-11H2,1-3H3,(H,23,29)/t12-,13?,14?,15+,17-,18?,21?/m1/s1
InChIKeyZDDUQYQHMBVLGL-MBFJLIFGSA-N
MW470.52 g/mol
LogP0.66
Rot. Bonds3

About 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone

8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone (PubChem CID 142203880) has the molecular formula C22H34N2O9 and a molecular weight of 470.52 g/mol. Its IUPAC name is 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone.

Molecular Properties

Compound Name8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone
PubChem CID142203880
Molecular FormulaC22H34N2O9
Molecular Weight470.52 g/mol
Exact Mass470.23
IUPAC Name8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone
SMILESC[C@@H]1C[C@H](N(C)C)[C@@H](O)C(OC2CCCCCC3NC(=O)OC3C(=O)OC(=O)C(=O)CC2)O1
InChIInChI=1S/C22H34N2O9/c1-12-11-15(24(2)3)17(26)21(30-12)31-13-7-5-4-6-8-14-18(32-22(29)23-14)20(28)33-19(27)16(25)10-9-13/h12-15,17-18,21,26H,4-11H2,1-3H3,(H,23,29)/t12-,13?,14?,15+,17-,18?,21?/m1/s1
InChIKeyZDDUQYQHMBVLGL-MBFJLIFGSA-N
XLogP0.66
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone with MolForge

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Related Compounds

(6R)-4-(dimethylamino)-2-(6-hydroxycyclotridecyl)oxy-6-methyloxan-3-ol
CID 67068127
(3R,4S,5S,6S,7S,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986234
(3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 125035142
(3S,5R,6S,7S,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 125035139
4-(dimethylamino)-6-methyl-2-[(2-methylpropan-2-yl)oxy]oxan-3-ol
CID 67952449
(2R,3S,4R,5R,8R,10S,11R,12R,13R)-13-[(cyclopentylamino)methyl]-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71488180
(3R,4S,5S,7R,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione
CID 25146682
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(9E)-4-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 20845996
(3R,4S,6R,7S,9R,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986244
(1S,2R,5R,7R,8R,9S,11R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 58732290
(3R,4S,5S,7R,9Z,11R,12S)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 162926719

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone?
The IUPAC name of 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone (CID 142203880) is 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone.
What is the SMILES notation for 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone?
The canonical SMILES for 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone is C[C@@H]1C[C@H](N(C)C)[C@@H](O)C(OC2CCCCCC3NC(=O)OC3C(=O)OC(=O)C(=O)CC2)O1.
What is the InChIKey of 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone?
The InChIKey is ZDDUQYQHMBVLGL-MBFJLIFGSA-N. The full InChI is InChI=1S/C22H34N2O9/c1-12-11-15(24(2)3)17(26)21(30-12)31-13-7-5-4-6-8-14-18(32-22(29)23-14)20(28)33-19(27)16(25)10-9-13/h12-15,17-18,21,26H,4-11H2,1-3H3,(H,23,29)/t12-,13?,14?,15+,17-,18?,21?/m1/s1.
What are the key properties of 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone?
8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone has a molecular weight of 470.52 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-2,4,5,16-tetrone is sourced from PubChem (CID 142203880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).