(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-(pyridin-3-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one

C46H82N4O12 — CID 25019913

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-(pyridin-3-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(CCCNCc2cccnc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H82N4O12/c1-14-35-46(10,56)39(52)31(6)50(20-16-19-48-25-33-17-15-18-47-24-33)26-27(2)22-44(8,55)41(62-43-37(51)34(49(11)12)21-28(3)58-43)29(4)38(30(5)42(54)60-35)61-36-23-45(9,57-13)40(53)32(7)59-36/h15,17-18,24,27-32,34-41,43,48,51-53,55-56H,14,16,19-23,25-26H2,1-13H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45-,46-/m1/s1
InChIKeyZICBCVCYNKBIAP-NCZHEHESSA-N
MW883.18 g/mol
LogP2.85
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-(pyridin-3-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-(pyridin-3-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 25019913) has the molecular formula C46H82N4O12 and a molecular weight of 883.18 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-(pyridin-3-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-(pyridin-3-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one
PubChem CID25019913
Molecular FormulaC46H82N4O12
Molecular Weight883.18 g/mol
Exact Mass882.59
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-(pyridin-3-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(CCCNCc2cccnc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H82N4O12/c1-14-35-46(10,56)39(52)31(6)50(20-16-19-48-25-33-17-15-18-47-24-33)26-27(2)22-44(8,55)41(62-43-37(51)34(49(11)12)21-28(3)58-43)29(4)38(30(5)42(54)60-35)61-36-23-45(9,57-13)40(53)32(7)59-36/h15,17-18,24,27-32,34-41,43,48,51-53,55-56H,14,16,19-23,25-26H2,1-13H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45-,46-/m1/s1
InChIKeyZICBCVCYNKBIAP-NCZHEHESSA-N
XLogP2.85
TPSA205.00 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.18
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one (CID 25019913) 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-(pyridin-3-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-(pyridin-3-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-(pyridin-3-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(CCCNCc2cccnc2)[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-(pyridin-3-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is ZICBCVCYNKBIAP-NCZHEHESSA-N. The full InChI is InChI=1S/C46H82N4O12/c1-14-35-46(10,56)39(52)31(6)50(20-16-19-48-25-33-17-15-18-47-24-33)26-27(2)22-44(8,55)41(62-43-37(51)34(49(11)12)21-28(3)58-43)29(4)38(30(5)42(54)60-35)61-36-23-45(9,57-13)40(53)32(7)59-36/h15,17-18,24,27-32,34-41,43,48,51-53,55-56H,14,16,19-23,25-26H2,1-13H3/t27-,28-,29+,30-,31-,32+,34+,35-,36+,37-,38+,39-,40+,41-,43+,44-,45-,46-/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-(pyridin-3-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-(pyridin-3-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 883.18 g/mol, XLogP of 2.85, 13 rotatable bonds, 6 hydrogen bond donors, and 16 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-(pyridin-3-ylmethylamino)propyl]-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 25019913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).