CID 139090750

C112H128O32 — CID 139090750

IUPAC—
SMILESCC1(C)COC2(COC(=O)c3ccc(cc3)C(=O)OCC3(OCC(C)(C)CO3)c3ccc(cc3)C3(COC(=O)c4ccc(cc4)C(=O)OCC4(OCC(C)(C)CO4)c4ccc(cc4)C4(COC(=O)c5ccc(cc5)C(=O)OCC5(OCC(C)(C)CO5)c5ccc(cc5)C5(COC(=O)c6ccc(cc6)C(=O)OCC6(OCC(C)(C)CO6)c6ccc2cc6)OCC(C)(C)CO5)OCC(C)(C)CO4)OCC(C)(C)CO3)OC1
InChIInChI=1S/C112H128O32/c1-97(2)49-129-105(130-50-97)65-121-89(113)73-17-19-74(20-18-73)90(114)123-67-107(133-53-99(5,6)54-134-107)83-37-39-84(40-38-83)109(137-57-101(9,10)58-138-109)69-125-93(117)77-25-27-78(28-26-77)94(118)127-71-111(141-61-103(13,14)62-142-111)87-45-47-88(48-46-87)112(143-63-104(15,16)64-144-112)72-128-96(120)80-31-29-79(30-32-80)95(119)126-70-110(139-59-102(11,12)60-140-110)86-43-41-85(42-44-86)108(135-55-100(7,8)56-136-108)68-124-92(116)76-23-21-75(22-24-76)91(115)122-66-106(82-35-33-81(105)34-36-82)131-51-98(3,4)52-132-106/h17-48H,49-72H2,1-16H3
InChIKeyNHMYBNIEYRXPKY-UHFFFAOYSA-N
MW1986.22 g/mol
LogP16.66
Rot. Bonds

About CID 139090750

CID 139090750 (PubChem CID 139090750) has the molecular formula C112H128O32 and a molecular weight of 1986.22 g/mol.

Molecular Properties

Compound NameCID 139090750
PubChem CID139090750
Molecular FormulaC112H128O32
Molecular Weight1986.22 g/mol
Exact Mass1984.84
IUPAC Name—
SMILESCC1(C)COC2(COC(=O)c3ccc(cc3)C(=O)OCC3(OCC(C)(C)CO3)c3ccc(cc3)C3(COC(=O)c4ccc(cc4)C(=O)OCC4(OCC(C)(C)CO4)c4ccc(cc4)C4(COC(=O)c5ccc(cc5)C(=O)OCC5(OCC(C)(C)CO5)c5ccc(cc5)C5(COC(=O)c6ccc(cc6)C(=O)OCC6(OCC(C)(C)CO6)c6ccc2cc6)OCC(C)(C)CO5)OCC(C)(C)CO4)OCC(C)(C)CO3)OC1
InChIInChI=1S/C112H128O32/c1-97(2)49-129-105(130-50-97)65-121-89(113)73-17-19-74(20-18-73)90(114)123-67-107(133-53-99(5,6)54-134-107)83-37-39-84(40-38-83)109(137-57-101(9,10)58-138-109)69-125-93(117)77-25-27-78(28-26-77)94(118)127-71-111(141-61-103(13,14)62-142-111)87-45-47-88(48-46-87)112(143-63-104(15,16)64-144-112)72-128-96(120)80-31-29-79(30-32-80)95(119)126-70-110(139-59-102(11,12)60-140-110)86-43-41-85(42-44-86)108(135-55-100(7,8)56-136-108)68-124-92(116)76-23-21-75(22-24-76)91(115)122-66-106(82-35-33-81(105)34-36-82)131-51-98(3,4)52-132-106/h17-48H,49-72H2,1-16H3
InChIKeyNHMYBNIEYRXPKY-UHFFFAOYSA-N
XLogP16.66
TPSA358.08 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001986.22
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139090750?
The IUPAC name of CID 139090750 (CID 139090750) is not available.
What is the SMILES notation for CID 139090750?
The canonical SMILES for CID 139090750 is CC1(C)COC2(COC(=O)c3ccc(cc3)C(=O)OCC3(OCC(C)(C)CO3)c3ccc(cc3)C3(COC(=O)c4ccc(cc4)C(=O)OCC4(OCC(C)(C)CO4)c4ccc(cc4)C4(COC(=O)c5ccc(cc5)C(=O)OCC5(OCC(C)(C)CO5)c5ccc(cc5)C5(COC(=O)c6ccc(cc6)C(=O)OCC6(OCC(C)(C)CO6)c6ccc2cc6)OCC(C)(C)CO5)OCC(C)(C)CO4)OCC(C)(C)CO3)OC1.
What is the InChIKey of CID 139090750?
The InChIKey is NHMYBNIEYRXPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H128O32/c1-97(2)49-129-105(130-50-97)65-121-89(113)73-17-19-74(20-18-73)90(114)123-67-107(133-53-99(5,6)54-134-107)83-37-39-84(40-38-83)109(137-57-101(9,10)58-138-109)69-125-93(117)77-25-27-78(28-26-77)94(118)127-71-111(141-61-103(13,14)62-142-111)87-45-47-88(48-46-87)112(143-63-104(15,16)64-144-112)72-128-96(120)80-31-29-79(30-32-80)95(119)126-70-110(139-59-102(11,12)60-140-110)86-43-41-85(42-44-86)108(135-55-100(7,8)56-136-108)68-124-92(116)76-23-21-75(22-24-76)91(115)122-66-106(82-35-33-81(105)34-36-82)131-51-98(3,4)52-132-106/h17-48H,49-72H2,1-16H3.
What are the key properties of CID 139090750?
CID 139090750 has a molecular weight of 1986.22 g/mol, XLogP of 16.66, 0 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139090750 is sourced from PubChem (CID 139090750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).