benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate

C38H62N2O9 — CID 58594638

IUPACbenzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@@](C)(O)C[C@@H](C)[C@@H]2OC1(C)[C@@H](NC(=O)OCc1ccccc1)[C@H]2C
InChIInChI=1S/C38H62N2O9/c1-12-29-38(9)32(39-36(43)45-20-27-16-14-13-15-17-27)26(7)31(49-38)21(2)19-37(8,44)33(24(5)30(41)25(6)34(42)47-29)48-35-23(4)28(40(10)11)18-22(3)46-35/h13-17,21-26,28-33,35,41,44H,12,18-20H2,1-11H3,(H,39,43)/t21-,22-,23-,24+,25-,26+,28+,29-,30+,31+,32+,33-,35+,37+,38?/m1/s1
InChIKeyWXCGVXQAUUMCPD-TVXSNLMHSA-N
MW690.92 g/mol
LogP4.91
Rot. Bonds7

About benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate

benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate (PubChem CID 58594638) has the molecular formula C38H62N2O9 and a molecular weight of 690.92 g/mol. Its IUPAC name is benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate
PubChem CID58594638
Molecular FormulaC38H62N2O9
Molecular Weight690.92 g/mol
Exact Mass690.45
IUPAC Namebenzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@@](C)(O)C[C@@H](C)[C@@H]2OC1(C)[C@@H](NC(=O)OCc1ccccc1)[C@H]2C
InChIInChI=1S/C38H62N2O9/c1-12-29-38(9)32(39-36(43)45-20-27-16-14-13-15-17-27)26(7)31(49-38)21(2)19-37(8,44)33(24(5)30(41)25(6)34(42)47-29)48-35-23(4)28(40(10)11)18-22(3)46-35/h13-17,21-26,28-33,35,41,44H,12,18-20H2,1-11H3,(H,39,43)/t21-,22-,23-,24+,25-,26+,28+,29-,30+,31+,32+,33-,35+,37+,38?/m1/s1
InChIKeyWXCGVXQAUUMCPD-TVXSNLMHSA-N
XLogP4.91
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.92
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate with MolForge

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Related Compounds

[(2S,5R,6R,7S,8R,9S,11R,12R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,6,7,9,11,13-heptamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl] N-benzylcarbamate
CID 20704582
[(2R,5R,6S,7S,8R,9R,11R,12S,13R,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(2-pyridin-3-ylethyl)carbamate
CID 10032712
(2S,5R,6S,7S,8R,9R,11R,12R,13S,14S)-14-amino-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-6-[(3-phenyl-1,2-oxazolidin-5-yl)methoxy]-3,15-dioxabicyclo[10.2.1]pentadecan-4-one
CID 23327622
[(2R,5R,6S,7S,8R,9S,11R,12R,13R,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl] N-(3,5-dichlorophenyl)carbamate
CID 11765568
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,12R,13S,17R)-3-ethyl-2,7,10-trihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-9-yl]oxy]-6-methyloxan-3-yl] methyl carbonate
CID 20704578
(3R,4S,5S,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 71027698
N-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylbenzamide
CID 58922349
benzyl [(2S,3R,6S)-6-[[(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-methoxycarbonyloxy-6-methyloxan-2-yl]oxy-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-4,14,16-trioxabicyclo[11.3.1]heptadecan-7-yl]oxy]-2,4-dimethyl-3,6-dihydro-2H-pyran-3-yl] carbonate
CID 10033791
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-18-(phenylmethoxycarbonylamino)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-22-yl]oxy]-6-methyloxan-3-yl] acetate
CID 23267584
[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[(4-phenylbenzoyl)amino]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] methyl carbonate
CID 135030552
[(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13S,14S)-14-amino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(pyridin-2-ylmethylamino)ethyl]carbamate
CID 22610427
(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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate?
The IUPAC name of benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate (CID 58594638) is benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@@](C)(O)C[C@@H](C)[C@@H]2OC1(C)[C@@H](NC(=O)OCc1ccccc1)[C@H]2C.
What is the InChIKey of benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate?
The InChIKey is WXCGVXQAUUMCPD-TVXSNLMHSA-N. The full InChI is InChI=1S/C38H62N2O9/c1-12-29-38(9)32(39-36(43)45-20-27-16-14-13-15-17-27)26(7)31(49-38)21(2)19-37(8,44)33(24(5)30(41)25(6)34(42)47-29)48-35-23(4)28(40(10)11)18-22(3)46-35/h13-17,21-26,28-33,35,41,44H,12,18-20H2,1-11H3,(H,39,43)/t21-,22-,23-,24+,25-,26+,28+,29-,30+,31+,32+,33-,35+,37+,38?/m1/s1.
What are the key properties of benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate?
benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate has a molecular weight of 690.92 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,5R,6S,7S,8R,9S,11R,12S,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-6,9-dihydroxy-1,5,7,9,11,13-hexamethyl-4-oxo-3,15-dioxabicyclo[10.2.1]pentadecan-14-yl]carbamate is sourced from PubChem (CID 58594638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).