(2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one

C42H72N2O11 — CID 71449255

IUPAC(2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one
SMILESCO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](c2ccccc2)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/C42H72N2O11/c1-24-20-42(8,50-13)38(55-40-35(46)31(43(9)10)19-26(3)51-40)27(4)36(54-33-21-41(7,49-12)37(47)29(6)52-33)28(5)39(48)53-32(30-17-15-14-16-18-30)23-44(11)22-25(2)34(24)45/h14-18,24-29,31-38,40,45-47H,19-23H2,1-13H3/t24-,25-,26-,27+,28-,29+,31+,32-,33+,34+,35-,36+,37+,38-,40+,41-,42-/m1/s1
InChIKeyHRUCUPRJTDNLEJ-UVEIANGDSA-N
MW781.04 g/mol
LogP4.01
Rot. Bonds8

About (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one

(2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one (PubChem CID 71449255) has the molecular formula C42H72N2O11 and a molecular weight of 781.04 g/mol. Its IUPAC name is (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one
PubChem CID71449255
Molecular FormulaC42H72N2O11
Molecular Weight781.04 g/mol
Exact Mass780.51
IUPAC Name(2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one
SMILESCO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](c2ccccc2)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/C42H72N2O11/c1-24-20-42(8,50-13)38(55-40-35(46)31(43(9)10)19-26(3)51-40)27(4)36(54-33-21-41(7,49-12)37(47)29(6)52-33)28(5)39(48)53-32(30-17-15-14-16-18-30)23-44(11)22-25(2)34(24)45/h14-18,24-29,31-38,40,45-47H,19-23H2,1-13H3/t24-,25-,26-,27+,28-,29+,31+,32-,33+,34+,35-,36+,37+,38-,40+,41-,42-/m1/s1
InChIKeyHRUCUPRJTDNLEJ-UVEIANGDSA-N
XLogP4.01
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.04
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one?
The IUPAC name of (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one (CID 71449255) is (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one.
What is the SMILES notation for (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one?
The canonical SMILES for (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one is CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)C[C@H](c2ccccc2)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 (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one?
The InChIKey is HRUCUPRJTDNLEJ-UVEIANGDSA-N. The full InChI is InChI=1S/C42H72N2O11/c1-24-20-42(8,50-13)38(55-40-35(46)31(43(9)10)19-26(3)51-40)27(4)36(54-33-21-41(7,49-12)37(47)29(6)52-33)28(5)39(48)53-32(30-17-15-14-16-18-30)23-44(11)22-25(2)34(24)45/h14-18,24-29,31-38,40,45-47H,19-23H2,1-13H3/t24-,25-,26-,27+,28-,29+,31+,32-,33+,34+,35-,36+,37+,38-,40+,41-,42-/m1/s1.
What are the key properties of (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one?
(2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one has a molecular weight of 781.04 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,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-2-phenyl-1-oxa-4-azacyclopentadecan-15-one is sourced from PubChem (CID 71449255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).