(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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one

C49H83N5O12 — CID 155522286

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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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](COCc2cn(-c3ccc(C(C)C)cc3)nn2)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/C49H83N5O12/c1-28(2)35-16-18-37(19-17-35)54-24-36(50-51-54)26-61-27-38-25-53(13)23-30(4)41(55)29(3)21-49(10,60-15)45(66-47-42(56)39(52(11)12)20-31(5)62-47)32(6)43(33(7)46(58)64-38)65-40-22-48(9,59-14)44(57)34(8)63-40/h16-19,24,28-34,38-45,47,55-57H,20-23,25-27H2,1-15H3/t29-,30-,31-,32+,33-,34+,38+,39+,40+,41+,42-,43+,44+,45-,47+,48-,49-/m1/s1
InChIKeyWDBOZRXGHNVEPP-HWRRTJHDSA-N
MW934.23 g/mol
LogP4.56
Rot. Bonds13

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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one (PubChem CID 155522286) has the molecular formula C49H83N5O12 and a molecular weight of 934.23 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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one
PubChem CID155522286
Molecular FormulaC49H83N5O12
Molecular Weight934.23 g/mol
Exact Mass933.60
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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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](COCc2cn(-c3ccc(C(C)C)cc3)nn2)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/C49H83N5O12/c1-28(2)35-16-18-37(19-17-35)54-24-36(50-51-54)26-61-27-38-25-53(13)23-30(4)41(55)29(3)21-49(10,60-15)45(66-47-42(56)39(52(11)12)20-31(5)62-47)32(6)43(33(7)46(58)64-38)65-40-22-48(9,59-14)44(57)34(8)63-40/h16-19,24,28-34,38-45,47,55-57H,20-23,25-27H2,1-15H3/t29-,30-,31-,32+,33-,34+,38+,39+,40+,41+,42-,43+,44+,45-,47+,48-,49-/m1/s1
InChIKeyWDBOZRXGHNVEPP-HWRRTJHDSA-N
XLogP4.56
TPSA188.79 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.23
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one (CID 155522286) 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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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](COCc2cn(-c3ccc(C(C)C)cc3)nn2)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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one?
The InChIKey is WDBOZRXGHNVEPP-HWRRTJHDSA-N. The full InChI is InChI=1S/C49H83N5O12/c1-28(2)35-16-18-37(19-17-35)54-24-36(50-51-54)26-61-27-38-25-53(13)23-30(4)41(55)29(3)21-49(10,60-15)45(66-47-42(56)39(52(11)12)20-31(5)62-47)32(6)43(33(7)46(58)64-38)65-40-22-48(9,59-14)44(57)34(8)63-40/h16-19,24,28-34,38-45,47,55-57H,20-23,25-27H2,1-15H3/t29-,30-,31-,32+,33-,34+,38+,39+,40+,41+,42-,43+,44+,45-,47+,48-,49-/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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one has a molecular weight of 934.23 g/mol, XLogP of 4.56, 13 rotatable bonds, 3 hydrogen bond donors, and 17 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-[[1-(4-propan-2-ylphenyl)triazol-4-yl]methoxymethyl]-1-oxa-4-azacyclopentadecan-15-one is sourced from PubChem (CID 155522286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).