[(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate

C29H53N3O8 — CID 156561172

IUPAC[(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate
SMILESC[C@H]1[C@H](OC(=O)C2CCOCC2)[C@@H](C)C(=O)NCCN(C)CCC[C@@](C)(O)[C@@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C29H53N3O8/c1-18-17-22(31(5)6)23(33)28(38-18)40-25-19(2)24(39-27(35)21-9-15-37-16-10-21)20(3)26(34)30-12-14-32(7)13-8-11-29(25,4)36/h18-25,28,33,36H,8-17H2,1-7H3,(H,30,34)/t18-,19+,20-,22+,23-,24+,25-,28+,29-/m1/s1
InChIKeyLXPSGAYYKUVVCC-ARXNKISHSA-N
MW571.76 g/mol
LogP1.00
Rot. Bonds5

About [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate

[(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate (PubChem CID 156561172) has the molecular formula C29H53N3O8 and a molecular weight of 571.76 g/mol. Its IUPAC name is [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate.

Molecular Properties

Compound Name[(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate
PubChem CID156561172
Molecular FormulaC29H53N3O8
Molecular Weight571.76 g/mol
Exact Mass571.38
IUPAC Name[(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate
SMILESC[C@H]1[C@H](OC(=O)C2CCOCC2)[C@@H](C)C(=O)NCCN(C)CCC[C@@](C)(O)[C@@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C29H53N3O8/c1-18-17-22(31(5)6)23(33)28(38-18)40-25-19(2)24(39-27(35)21-9-15-37-16-10-21)20(3)26(34)30-12-14-32(7)13-8-11-29(25,4)36/h18-25,28,33,36H,8-17H2,1-7H3,(H,30,34)/t18-,19+,20-,22+,23-,24+,25-,28+,29-/m1/s1
InChIKeyLXPSGAYYKUVVCC-ARXNKISHSA-N
XLogP1.00
TPSA130.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.76
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate with MolForge

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Related Compounds

(6R,7S,8S,9R,10R,12R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-1,6,8,10,12-pentamethyl-1,4-diazacyclotridecane-2,5-dione
CID 153311374
(7R,8S,9S,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-[(2R,4R,6S)-5-[(dimethylamino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-hydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
CID 156560850
(1R,2R,10R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-2,8,10,12,14-pentamethyl-4,8-diazabicyclo[10.2.1]pentadecane-3,7-dione
CID 156561136
N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide
CID 156561022
(3R,4S,5S,6R,7R,9R,13S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11-pentamethyl-13-propan-2-yl-1,11,14-triazabicyclo[14.3.0]nonadecane-2,12,15-trione
CID 153311406
(7R,8S,9S,10R,11R,13R)-11-hydroxy-8-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propyl)amino]oxan-2-yl]oxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
CID 153311417
(3R,4S,5S,6R,7R,9R,11R,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 165358872
[(3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl] pyridine-4-carboxylate
CID 177419974
11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 175690854
(3S,4S,5S,8R,10S,11R,13S)-11-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 117065597
(4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
CID 153311325
(4R,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-5,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 163052809

Frequently Asked Questions

What is the IUPAC name of [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate?
The IUPAC name of [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate (CID 156561172) is [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate.
What is the SMILES notation for [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate?
The canonical SMILES for [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate is C[C@H]1[C@H](OC(=O)C2CCOCC2)[C@@H](C)C(=O)NCCN(C)CCC[C@@](C)(O)[C@@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.
What is the InChIKey of [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate?
The InChIKey is LXPSGAYYKUVVCC-ARXNKISHSA-N. The full InChI is InChI=1S/C29H53N3O8/c1-18-17-22(31(5)6)23(33)28(38-18)40-25-19(2)24(39-27(35)21-9-15-37-16-10-21)20(3)26(34)30-12-14-32(7)13-8-11-29(25,4)36/h18-25,28,33,36H,8-17H2,1-7H3,(H,30,34)/t18-,19+,20-,22+,23-,24+,25-,28+,29-/m1/s1.
What are the key properties of [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate?
[(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate has a molecular weight of 571.76 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-1,6,8,10-tetramethyl-5-oxo-1,4-diazacyclotridec-7-yl] oxane-4-carboxylate is sourced from PubChem (CID 156561172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).