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

C51H85N3O12 — CID 25018109

IUPAC(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C51H85N3O12/c1-14-40-51(10,60)44(56)34(6)54(24-18-23-52-28-37-21-17-20-36-19-15-16-22-38(36)37)29-30(2)26-49(8,59)46(66-48-42(55)39(53(11)12)25-31(3)62-48)32(4)43(33(5)47(58)64-40)65-41-27-50(9,61-13)45(57)35(7)63-41/h15-17,19-22,30-35,39-46,48,52,55-57,59-60H,14,18,23-29H2,1-13H3/t30-,31-,32+,33-,34-,35+,39+,40-,41+,42-,43+,44-,45+,46-,48+,49-,50-,51-/m1/s1
InChIKeyDQEUQAKYICXKQD-RZRLPGMCSA-N
MW932.25 g/mol
LogP4.60
Rot. Bonds13

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

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 25018109) has the molecular formula C51H85N3O12 and a molecular weight of 932.25 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
PubChem CID25018109
Molecular FormulaC51H85N3O12
Molecular Weight932.25 g/mol
Exact Mass931.61
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C51H85N3O12/c1-14-40-51(10,60)44(56)34(6)54(24-18-23-52-28-37-21-17-20-36-19-15-16-22-38(36)37)29-30(2)26-49(8,59)46(66-48-42(55)39(53(11)12)25-31(3)62-48)32(4)43(33(5)47(58)64-40)65-41-27-50(9,61-13)45(57)35(7)63-41/h15-17,19-22,30-35,39-46,48,52,55-57,59-60H,14,18,23-29H2,1-13H3/t30-,31-,32+,33-,34-,35+,39+,40-,41+,42-,43+,44-,45+,46-,48+,49-,50-,51-/m1/s1
InChIKeyDQEUQAKYICXKQD-RZRLPGMCSA-N
XLogP4.60
TPSA192.11 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.25
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-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)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (CID 25018109) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=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](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNCc2cccc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is DQEUQAKYICXKQD-RZRLPGMCSA-N. The full InChI is InChI=1S/C51H85N3O12/c1-14-40-51(10,60)44(56)34(6)54(24-18-23-52-28-37-21-17-20-36-19-15-16-22-38(36)37)29-30(2)26-49(8,59)46(66-48-42(55)39(53(11)12)25-31(3)62-48)32(4)43(33(5)47(58)64-40)65-41-27-50(9,61-13)45(57)35(7)63-41/h15-17,19-22,30-35,39-46,48,52,55-57,59-60H,14,18,23-29H2,1-13H3/t30-,31-,32+,33-,34-,35+,39+,40-,41+,42-,43+,44-,45+,46-,48+,49-,50-,51-/m1/s1.
What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 932.25 g/mol, XLogP of 4.60, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-6-[3-(naphthalen-1-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 25018109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).