(3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one

C44H76N2O12 — CID 71454648

IUPAC(3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one
SMILESCO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](COCc2ccccc2)COC(=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/C44H76N2O12/c1-26-20-44(8,52-13)40(58-42-37(48)34(45(9)10)19-28(3)55-42)29(4)38(57-35-21-43(7,51-12)39(49)31(6)56-35)30(5)41(50)54-25-33(46(11)22-27(2)36(26)47)24-53-23-32-17-15-14-16-18-32/h14-18,26-31,33-40,42,47-49H,19-25H2,1-13H3/t26-,27-,28-,29+,30-,31+,33+,34+,35+,36+,37-,38+,39+,40-,42+,43-,44-/m1/s1
InChIKeyHUDGTIOTYQQZJU-PTNJXADWSA-N
MW825.09 g/mol
LogP3.86
Rot. Bonds11

About (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one

(3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one (PubChem CID 71454648) has the molecular formula C44H76N2O12 and a molecular weight of 825.09 g/mol. Its IUPAC name is (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one
PubChem CID71454648
Molecular FormulaC44H76N2O12
Molecular Weight825.09 g/mol
Exact Mass824.54
IUPAC Name(3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one
SMILESCO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](COCc2ccccc2)COC(=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/C44H76N2O12/c1-26-20-44(8,52-13)40(58-42-37(48)34(45(9)10)19-28(3)55-42)29(4)38(57-35-21-43(7,51-12)39(49)31(6)56-35)30(5)41(50)54-25-33(46(11)22-27(2)36(26)47)24-53-23-32-17-15-14-16-18-32/h14-18,26-31,33-40,42,47-49H,19-25H2,1-13H3/t26-,27-,28-,29+,30-,31+,33+,34+,35+,36+,37-,38+,39+,40-,42+,43-,44-/m1/s1
InChIKeyHUDGTIOTYQQZJU-PTNJXADWSA-N
XLogP3.86
TPSA158.08 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.09
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one?
The IUPAC name of (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one (CID 71454648) is (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one.
What is the SMILES notation for (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one?
The canonical SMILES for (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one is CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)[C@@H](COCc2ccccc2)COC(=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 (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one?
The InChIKey is HUDGTIOTYQQZJU-PTNJXADWSA-N. The full InChI is InChI=1S/C44H76N2O12/c1-26-20-44(8,52-13)40(58-42-37(48)34(45(9)10)19-28(3)55-42)29(4)38(57-35-21-43(7,51-12)39(49)31(6)56-35)30(5)41(50)54-25-33(46(11)22-27(2)36(26)47)24-53-23-32-17-15-14-16-18-32/h14-18,26-31,33-40,42,47-49H,19-25H2,1-13H3/t26-,27-,28-,29+,30-,31+,33+,34+,35+,36+,37-,38+,39+,40-,42+,43-,44-/m1/s1.
What are the key properties of (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one?
(3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one has a molecular weight of 825.09 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one is sourced from PubChem (CID 71454648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).