(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C46H78N2O12 — CID 54586219

IUPAC(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESC=CO[C@]1(C)C[C@@H](C)CN(Cc2ccccc2)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C46H78N2O12/c1-15-35-46(11,53)39(50)31(7)48(26-33-20-18-17-19-21-33)25-27(3)23-45(10,55-16-2)41(60-43-37(49)34(47(12)13)22-28(4)56-43)29(5)38(30(6)42(52)58-35)59-36-24-44(9,54-14)40(51)32(8)57-36/h16-21,27-32,34-41,43,49-51,53H,2,15,22-26H2,1,3-14H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45-,46-/m1/s1
InChIKeyMLFMMXDHUNVEIU-NCZHEHESSA-N
MW851.13 g/mol
LogP4.64
Rot. Bonds11

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 54586219) has the molecular formula C46H78N2O12 and a molecular weight of 851.13 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID54586219
Molecular FormulaC46H78N2O12
Molecular Weight851.13 g/mol
Exact Mass850.56
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESC=CO[C@]1(C)C[C@@H](C)CN(Cc2ccccc2)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C46H78N2O12/c1-15-35-46(11,53)39(50)31(7)48(26-33-20-18-17-19-21-33)25-27(3)23-45(10,55-16-2)41(60-43-37(49)34(47(12)13)22-28(4)56-43)29(5)38(30(6)42(52)58-35)59-36-24-44(9,54-14)40(51)32(8)57-36/h16-21,27-32,34-41,43,49-51,53H,2,15,22-26H2,1,3-14H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45-,46-/m1/s1
InChIKeyMLFMMXDHUNVEIU-NCZHEHESSA-N
XLogP4.64
TPSA169.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.13
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 54586219) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is C=CO[C@]1(C)C[C@@H](C)CN(Cc2ccccc2)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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 (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is MLFMMXDHUNVEIU-NCZHEHESSA-N. The full InChI is InChI=1S/C46H78N2O12/c1-15-35-46(11,53)39(50)31(7)48(26-33-20-18-17-19-21-33)25-27(3)23-45(10,55-16-2)41(60-43-37(49)34(47(12)13)22-28(4)56-43)29(5)38(30(6)42(52)58-35)59-36-24-44(9,54-14)40(51)32(8)57-36/h16-21,27-32,34-41,43,49-51,53H,2,15,22-26H2,1,3-14H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45-,46-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 851.13 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-benzyl-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-ethenoxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 54586219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).