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-(furan-2-ylmethyl)thiourea

C46H84N4O13S — CID 89250607

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-(furan-2-ylmethyl)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)NCc2ccco2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H84N4O13S/c1-14-36-46(10,56)40(53)31(6)50(20-16-19-47-44(64)48-25-34-17-15-21-58-34)26-27(2)24-45(9,55)41(63-43-38(52)35(49(11)12)23-28(3)59-43)29(4)39(30(5)42(54)61-36)62-37(18-22-57-13)60-33(8)32(7)51/h15,17,21,27-33,35-41,43,51-53,55-56H,14,16,18-20,22-26H2,1-13H3,(H2,47,48,64)/t27-,28-,29+,30-,31-,32-,33+,35+,36-,37+,38-,39+,40-,41-,43+,45-,46-/m1/s1
InChIKeyJEEYCMIYOXHHRL-ZSPKVTFPSA-N
MW933.26 g/mol
LogP3.17
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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)thiourea (PubChem CID 89250607) has the molecular formula C46H84N4O13S and a molecular weight of 933.26 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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)thiourea
PubChem CID89250607
Molecular FormulaC46H84N4O13S
Molecular Weight933.26 g/mol
Exact Mass932.58
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-(furan-2-ylmethyl)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)NCc2ccco2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C46H84N4O13S/c1-14-36-46(10,56)40(53)31(6)50(20-16-19-47-44(64)48-25-34-17-15-21-58-34)26-27(2)24-45(9,55)41(63-43-38(52)35(49(11)12)23-28(3)59-43)29(4)39(30(5)42(54)61-36)62-37(18-22-57-13)60-33(8)32(7)51/h15,17,21,27-33,35-41,43,51-53,55-56H,14,16,18-20,22-26H2,1-13H3,(H2,47,48,64)/t27-,28-,29+,30-,31-,32-,33+,35+,36-,37+,38-,39+,40-,41-,43+,45-,46-/m1/s1
InChIKeyJEEYCMIYOXHHRL-ZSPKVTFPSA-N
XLogP3.17
TPSA217.28 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.26
LogP ≤ 53.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)thiourea (CID 89250607) 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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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)NCc2ccco2)[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-(furan-2-ylmethyl)thiourea?
The InChIKey is JEEYCMIYOXHHRL-ZSPKVTFPSA-N. The full InChI is InChI=1S/C46H84N4O13S/c1-14-36-46(10,56)40(53)31(6)50(20-16-19-47-44(64)48-25-34-17-15-21-58-34)26-27(2)24-45(9,55)41(63-43-38(52)35(49(11)12)23-28(3)59-43)29(4)39(30(5)42(54)61-36)62-37(18-22-57-13)60-33(8)32(7)51/h15,17,21,27-33,35-41,43,51-53,55-56H,14,16,18-20,22-26H2,1-13H3,(H2,47,48,64)/t27-,28-,29+,30-,31-,32-,33+,35+,36-,37+,38-,39+,40-,41-,43+,45-,46-/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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)thiourea has a molecular weight of 933.26 g/mol, XLogP of 3.17, 18 rotatable bonds, 7 hydrogen bond donors, and 16 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-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 89250607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).