1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea

C50H90N6O13S — CID 89250644

IUPAC1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H](CCOC)O[C@@H](C)[C@@H](C)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(CCCNC(=S)Nc2ccc(N3CCOCC3)nc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C50H90N6O13S/c1-14-39-50(10,62)44(59)34(6)56(20-15-19-51-48(70)53-37-16-17-40(52-28-37)55-21-24-64-25-22-55)29-30(2)27-49(9,61)45(69-47-42(58)38(54(11)12)26-31(3)65-47)32(4)43(33(5)46(60)67-39)68-41(18-23-63-13)66-36(8)35(7)57/h16-17,28,30-36,38-39,41-45,47,57-59,61-62H,14-15,18-27,29H2,1-13H3,(H2,51,53,70)/t30-,31-,32+,33-,34-,35-,36+,38+,39-,41+,42-,43+,44-,45-,47+,49-,50-/m1/s1
InChIKeyIRWJZRMPUBWAFK-DQQLKVLMSA-N
MW1015.37 g/mol
LogP3.13
Rot. Bonds18

About 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea

1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea (PubChem CID 89250644) has the molecular formula C50H90N6O13S and a molecular weight of 1015.37 g/mol. Its IUPAC name is 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
PubChem CID89250644
Molecular FormulaC50H90N6O13S
Molecular Weight1015.37 g/mol
Exact Mass1014.63
IUPAC Name1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H](CCOC)O[C@@H](C)[C@@H](C)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(CCCNC(=S)Nc2ccc(N3CCOCC3)nc2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C50H90N6O13S/c1-14-39-50(10,62)44(59)34(6)56(20-15-19-51-48(70)53-37-16-17-40(52-28-37)55-21-24-64-25-22-55)29-30(2)27-49(9,61)45(69-47-42(58)38(54(11)12)26-31(3)65-47)32(4)43(33(5)46(60)67-39)68-41(18-23-63-13)66-36(8)35(7)57/h16-17,28,30-36,38-39,41-45,47,57-59,61-62H,14-15,18-27,29H2,1-13H3,(H2,51,53,70)/t30-,31-,32+,33-,34-,35-,36+,38+,39-,41+,42-,43+,44-,45-,47+,49-,50-/m1/s1
InChIKeyIRWJZRMPUBWAFK-DQQLKVLMSA-N
XLogP3.13
TPSA229.50 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.37
LogP ≤ 53.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea?
The IUPAC name of 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea (CID 89250644) is 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea.
What is the SMILES notation for 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea?
The canonical SMILES for 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H](CCOC)O[C@@H](C)[C@@H](C)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(CCCNC(=S)Nc2ccc(N3CCOCC3)nc2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea?
The InChIKey is IRWJZRMPUBWAFK-DQQLKVLMSA-N. The full InChI is InChI=1S/C50H90N6O13S/c1-14-39-50(10,62)44(59)34(6)56(20-15-19-51-48(70)53-37-16-17-40(52-28-37)55-21-24-64-25-22-55)29-30(2)27-49(9,61)45(69-47-42(58)38(54(11)12)26-31(3)65-47)32(4)43(33(5)46(60)67-39)68-41(18-23-63-13)66-36(8)35(7)57/h16-17,28,30-36,38-39,41-45,47,57-59,61-62H,14-15,18-27,29H2,1-13H3,(H2,51,53,70)/t30-,31-,32+,33-,34-,35-,36+,38+,39-,41+,42-,43+,44-,45-,47+,49-,50-/m1/s1.
What are the key properties of 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea?
1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea has a molecular weight of 1015.37 g/mol, XLogP of 3.13, 18 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(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-[(1R)-1-[(2S,3R)-3-hydroxybutan-2-yl]oxy-3-methoxypropoxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea is sourced from PubChem (CID 89250644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).