(4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone

C44H65N5O10 — CID 71172440

IUPAC(4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)C[C@@H](N(C)C)C2O)[C@](C)(OC)C2(CCCn3cnc(-c4cccnc4)c3)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(C2)C(=O)O[C@]13C
InChIInChI=1S/C44H65N5O10/c1-12-33-42(7)37-27(4)34(50)25(2)20-44(23-49(37)41(54)59-42,16-14-18-48-22-31(46-24-48)30-15-13-17-45-21-30)43(8,55-11)38(28(5)35(51)29(6)39(53)57-33)58-40-36(52)32(47(9)10)19-26(3)56-40/h13,15,17,21-22,24-29,32-33,36-38,40,52H,12,14,16,18-20,23H2,1-11H3/t25-,26?,27+,28+,29-,32-,33-,36?,37-,38-,40+,42-,43+,44?/m1/s1
InChIKeyUCIFBTVVKUPPCC-BDLCLWOBSA-N
MW824.03 g/mol
LogP4.93
Rot. Bonds10

About (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone

(4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone (PubChem CID 71172440) has the molecular formula C44H65N5O10 and a molecular weight of 824.03 g/mol. Its IUPAC name is (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone.

Molecular Properties

Compound Name(4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone
PubChem CID71172440
Molecular FormulaC44H65N5O10
Molecular Weight824.03 g/mol
Exact Mass823.47
IUPAC Name(4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)C[C@@H](N(C)C)C2O)[C@](C)(OC)C2(CCCn3cnc(-c4cccnc4)c3)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(C2)C(=O)O[C@]13C
InChIInChI=1S/C44H65N5O10/c1-12-33-42(7)37-27(4)34(50)25(2)20-44(23-49(37)41(54)59-42,16-14-18-48-22-31(46-24-48)30-15-13-17-45-21-30)43(8,55-11)38(28(5)35(51)29(6)39(53)57-33)58-40-36(52)32(47(9)10)19-26(3)56-40/h13,15,17,21-22,24-29,32-33,36-38,40,52H,12,14,16,18-20,23H2,1-11H3/t25-,26?,27+,28+,29-,32-,33-,36?,37-,38-,40+,42-,43+,44?/m1/s1
InChIKeyUCIFBTVVKUPPCC-BDLCLWOBSA-N
XLogP4.93
TPSA171.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.03
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone?
The IUPAC name of (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone (CID 71172440) is (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone.
What is the SMILES notation for (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone?
The canonical SMILES for (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)C[C@@H](N(C)C)C2O)[C@](C)(OC)C2(CCCn3cnc(-c4cccnc4)c3)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(C2)C(=O)O[C@]13C.
What is the InChIKey of (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone?
The InChIKey is UCIFBTVVKUPPCC-BDLCLWOBSA-N. The full InChI is InChI=1S/C44H65N5O10/c1-12-33-42(7)37-27(4)34(50)25(2)20-44(23-49(37)41(54)59-42,16-14-18-48-22-31(46-24-48)30-15-13-17-45-21-30)43(8,55-11)38(28(5)35(51)29(6)39(53)57-33)58-40-36(52)32(47(9)10)19-26(3)56-40/h13,15,17,21-22,24-29,32-33,36-38,40,52H,12,14,16,18-20,23H2,1-11H3/t25-,26?,27+,28+,29-,32-,33-,36?,37-,38-,40+,42-,43+,44?/m1/s1.
What are the key properties of (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone?
(4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone has a molecular weight of 824.03 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8R,10R,11R,12R,15R,17R,18R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-12-methoxy-4,8,10,12,15,17-hexamethyl-13-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,6-dioxa-1-azatricyclo[11.5.1.04,18]nonadecane-2,7,9,16-tetrone is sourced from PubChem (CID 71172440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).