(9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione

C36H58N4O8 — CID 175971727

IUPAC(9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)C2(CCN(C(=O)c3cccnc3)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C36H58N4O8/c1-23-19-35(6,45-10)30(48-32-28(41)27(38(7)8)18-24(2)47-32)25(3)29(42)34(4,5)33(44)46-22-36(39(9)21-23)13-16-40(17-14-36)31(43)26-12-11-15-37-20-26/h11-12,15,20,23-25,27-28,30,32,41H,13-14,16-19,21-22H2,1-10H3/t23-,24-,25+,27+,28-,30-,32+,35-/m1/s1
InChIKeyZVBPLZMGXCFTKR-IQXZFQFSSA-N
MW674.88 g/mol
LogP3.02
Rot. Bonds5

About (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione

(9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (PubChem CID 175971727) has the molecular formula C36H58N4O8 and a molecular weight of 674.88 g/mol. Its IUPAC name is (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione.

Molecular Properties

Compound Name(9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
PubChem CID175971727
Molecular FormulaC36H58N4O8
Molecular Weight674.88 g/mol
Exact Mass674.43
IUPAC Name(9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)C2(CCN(C(=O)c3cccnc3)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C36H58N4O8/c1-23-19-35(6,45-10)30(48-32-28(41)27(38(7)8)18-24(2)47-32)25(3)29(42)34(4,5)33(44)46-22-36(39(9)21-23)13-16-40(17-14-36)31(43)26-12-11-15-37-20-26/h11-12,15,20,23-25,27-28,30,32,41H,13-14,16-19,21-22H2,1-10H3/t23-,24-,25+,27+,28-,30-,32+,35-/m1/s1
InChIKeyZVBPLZMGXCFTKR-IQXZFQFSSA-N
XLogP3.02
TPSA130.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?
The IUPAC name of (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione (CID 175971727) is (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione.
What is the SMILES notation for (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?
The canonical SMILES for (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is CO[C@]1(C)C[C@@H](C)CN(C)C2(CCN(C(=O)c3cccnc3)CC2)COC(=O)C(C)(C)C(=O)[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 (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?
The InChIKey is ZVBPLZMGXCFTKR-IQXZFQFSSA-N. The full InChI is InChI=1S/C36H58N4O8/c1-23-19-35(6,45-10)30(48-32-28(41)27(38(7)8)18-24(2)47-32)25(3)29(42)34(4,5)33(44)46-22-36(39(9)21-23)13-16-40(17-14-36)31(43)26-12-11-15-37-20-26/h11-12,15,20,23-25,27-28,30,32,41H,13-14,16-19,21-22H2,1-10H3/t23-,24-,25+,27+,28-,30-,32+,35-/m1/s1.
What are the key properties of (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione?
(9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione has a molecular weight of 674.88 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11R,12R,13R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15,15-hexamethyl-3-(pyridine-3-carbonyl)-17-oxa-3,7-diazaspiro[5.12]octadecane-14,16-dione is sourced from PubChem (CID 175971727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).