(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one

C34H62N2O10 — CID 58313608

IUPAC(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one
SMILESCO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)N3CC(C3)OC(=O)[C@@H]2C)O[C@@H](C)C1
InChIInChI=1S/C34H62N2O10/c1-18-13-34(8,40)30(46-32-28(38)25(35(9)10)12-19(2)43-32)21(4)29(45-26-15-33(7,41-11)14-20(3)42-26)22(5)31(39)44-24-16-36(17-24)23(6)27(18)37/h18-30,32,37-38,40H,12-17H2,1-11H3/t18-,19-,20+,21+,22-,23+,25+,26+,27+,28-,29+,30-,32+,33+,34+/m1/s1
InChIKeyBFMRQEQCMXUADV-JXSSYUQWSA-N
MW658.87 g/mol
LogP2.15
Rot. Bonds6

About (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one

(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one (PubChem CID 58313608) has the molecular formula C34H62N2O10 and a molecular weight of 658.87 g/mol. Its IUPAC name is (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one.

Molecular Properties

Compound Name(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one
PubChem CID58313608
Molecular FormulaC34H62N2O10
Molecular Weight658.87 g/mol
Exact Mass658.44
IUPAC Name(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one
SMILESCO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)N3CC(C3)OC(=O)[C@@H]2C)O[C@@H](C)C1
InChIInChI=1S/C34H62N2O10/c1-18-13-34(8,40)30(46-32-28(38)25(35(9)10)12-19(2)43-32)21(4)29(45-26-15-33(7,41-11)14-20(3)42-26)22(5)31(39)44-24-16-36(17-24)23(6)27(18)37/h18-30,32,37-38,40H,12-17H2,1-11H3/t18-,19-,20+,21+,22-,23+,25+,26+,27+,28-,29+,30-,32+,33+,34+/m1/s1
InChIKeyBFMRQEQCMXUADV-JXSSYUQWSA-N
XLogP2.15
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one with MolForge

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Related Compounds

[(2S,3S,4R,6R)-6-[[(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methoxy-2,4,6,8,10-pentamethyl-11-oxo-12-oxa-1-azabicyclo[11.1.1]pentadecan-9-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(dimethylamino)ethyl]carbamate
CID 44516529
(1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one
CID 158341696
(3R,4S,5S,6R,7S,9R,10R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 159019791
(3R,5S,6R,7R,9R,10S,11S,12R,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,10,12,13-tetrahydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 177443663
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-(dimethylamino)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 14734479
2-[[(2R,3S,4R,5R,6S,7R,9R,10R,11S,12S,13R)-2-ethyl-3,4,9-trihydroxy-10-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-12-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-6-yl]oxy]-N-methylacetamide
CID 54583624
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 12941615
(2R,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 131887698
(3S,4R,5R,10R,14R)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 11969951
(2R,3S,4S,5S,8R,10S,11R,12S,13S,14S)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 159644380
(2S,3S,4R,5S,8S,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-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 22869773
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90489754

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one?
The IUPAC name of (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one (CID 58313608) is (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one.
What is the SMILES notation for (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one?
The canonical SMILES for (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@](C)(O)C[C@@H](C)[C@H](O)[C@H](C)N3CC(C3)OC(=O)[C@@H]2C)O[C@@H](C)C1.
What is the InChIKey of (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one?
The InChIKey is BFMRQEQCMXUADV-JXSSYUQWSA-N. The full InChI is InChI=1S/C34H62N2O10/c1-18-13-34(8,40)30(46-32-28(38)25(35(9)10)12-19(2)43-32)21(4)29(45-26-15-33(7,41-11)14-20(3)42-26)22(5)31(39)44-24-16-36(17-24)23(6)27(18)37/h18-30,32,37-38,40H,12-17H2,1-11H3/t18-,19-,20+,21+,22-,23+,25+,26+,27+,28-,29+,30-,32+,33+,34+/m1/s1.
What are the key properties of (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one?
(2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one has a molecular weight of 658.87 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S,7R,8S,9S,10R)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[(2S,4S,6S)-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10-pentamethyl-12-oxa-1-azabicyclo[11.1.1]pentadecan-11-one is sourced from PubChem (CID 58313608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).