(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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one

C41H68N4O9 — CID 25018862

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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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(CCCNc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C41H68N4O9/c1-11-33-41(8,51)36(48)28(6)45(20-14-18-42-31-17-19-43-30-16-13-12-15-29(30)31)23-24(2)22-40(7,50)37(26(4)34(46)27(5)38(49)53-33)54-39-35(47)32(44(9)10)21-25(3)52-39/h12-13,15-17,19,24-28,32-37,39,46-48,50-51H,11,14,18,20-23H2,1-10H3,(H,42,43)/t24-,25-,26+,27-,28-,32+,33-,34+,35-,36-,37-,39+,40-,41-/m1/s1
InChIKeyLZFSZAPEFRELPV-RQLWGDOHSA-N
MW761.01 g/mol
LogP3.40
Rot. Bonds9

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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 25018862) has the molecular formula C41H68N4O9 and a molecular weight of 761.01 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
PubChem CID25018862
Molecular FormulaC41H68N4O9
Molecular Weight761.01 g/mol
Exact Mass760.50
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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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(CCCNc2ccnc3ccccc23)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C41H68N4O9/c1-11-33-41(8,51)36(48)28(6)45(20-14-18-42-31-17-19-43-30-16-13-12-15-29(30)31)23-24(2)22-40(7,50)37(26(4)34(46)27(5)38(49)53-33)54-39-35(47)32(44(9)10)21-25(3)52-39/h12-13,15-17,19,24-28,32-37,39,46-48,50-51H,11,14,18,20-23H2,1-10H3,(H,42,43)/t24-,25-,26+,27-,28-,32+,33-,34+,35-,36-,37-,39+,40-,41-/m1/s1
InChIKeyLZFSZAPEFRELPV-RQLWGDOHSA-N
XLogP3.40
TPSA177.31 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.01
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (CID 25018862) 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[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(CCCNc2ccnc3ccccc23)[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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is LZFSZAPEFRELPV-RQLWGDOHSA-N. The full InChI is InChI=1S/C41H68N4O9/c1-11-33-41(8,51)36(48)28(6)45(20-14-18-42-31-17-19-43-30-16-13-12-15-29(30)31)23-24(2)22-40(7,50)37(26(4)34(46)27(5)38(49)53-33)54-39-35(47)32(44(9)10)21-25(3)52-39/h12-13,15-17,19,24-28,32-37,39,46-48,50-51H,11,14,18,20-23H2,1-10H3,(H,42,43)/t24-,25-,26+,27-,28-,32+,33-,34+,35-,36-,37-,39+,40-,41-/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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 761.01 g/mol, XLogP of 3.40, 9 rotatable bonds, 6 hydrogen bond donors, and 13 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-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-[3-(quinolin-4-ylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 25018862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).