benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate

C45H74N2O14 — CID 101197061

IUPACbenzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCc2ccccc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H74N2O14/c1-14-33-45(10,53)37(48)29(6)46-23-25(2)21-43(8,52)39(27(4)35(28(5)40(50)58-33)59-34-22-44(9,54-13)38(49)30(7)57-34)61-41-36(32(47(11)12)20-26(3)56-41)60-42(51)55-24-31-18-16-15-17-19-31/h15-19,25-30,32-37,39,41,46,48,52-53H,14,20-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35+,36-,37-,39-,41+,43-,44-,45-/m1/s1
InChIKeyFZYHOAWAXIJBNX-VIWOTYRRSA-N
MW867.09 g/mol
LogP4.13
Rot. Bonds10

About benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate

benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate (PubChem CID 101197061) has the molecular formula C45H74N2O14 and a molecular weight of 867.09 g/mol. Its IUPAC name is benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
PubChem CID101197061
Molecular FormulaC45H74N2O14
Molecular Weight867.09 g/mol
Exact Mass866.51
IUPAC Namebenzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCc2ccccc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C45H74N2O14/c1-14-33-45(10,53)37(48)29(6)46-23-25(2)21-43(8,52)39(27(4)35(28(5)40(50)58-33)59-34-22-44(9,54-13)38(49)30(7)57-34)61-41-36(32(47(11)12)20-26(3)56-41)60-42(51)55-24-31-18-16-15-17-19-31/h15-19,25-30,32-37,39,41,46,48,52-53H,14,20-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35+,36-,37-,39-,41+,43-,44-,45-/m1/s1
InChIKeyFZYHOAWAXIJBNX-VIWOTYRRSA-N
XLogP4.13
TPSA201.01 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.09
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?
The IUPAC name of benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate (CID 101197061) is benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate.
What is the SMILES notation for benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?
The canonical SMILES for benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)OCc2ccccc2)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?
The InChIKey is FZYHOAWAXIJBNX-VIWOTYRRSA-N. The full InChI is InChI=1S/C45H74N2O14/c1-14-33-45(10,53)37(48)29(6)46-23-25(2)21-43(8,52)39(27(4)35(28(5)40(50)58-33)59-34-22-44(9,54-13)38(49)30(7)57-34)61-41-36(32(47(11)12)20-26(3)56-41)60-42(51)55-24-31-18-16-15-17-19-31/h15-19,25-30,32-37,39,41,46,48,52-53H,14,20-24H2,1-13H3/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35+,36-,37-,39-,41+,43-,44-,45-/m1/s1.
What are the key properties of benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?
benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate has a molecular weight of 867.09 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxooxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate is sourced from PubChem (CID 101197061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).