1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C96H124N2O17 — CID 137439097

IUPAC1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(CC(C)(C)OCC(C)C(C)(C)N(CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)N(CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C96H124N2O17/c1-65(96(13,14)98(50-77(101)55-105-81-35-19-69(20-36-81)94(9,10)73-27-43-85(44-28-73)109-59-89-63-113-89)51-78(102)56-106-82-37-21-70(22-38-82)95(11,12)74-29-45-86(46-30-74)110-60-90-64-114-90)52-115-91(3,4)47-66(2)97(48-75(99)53-103-79-31-15-67(16-32-79)92(5,6)71-23-39-83(40-24-71)107-57-87-61-111-87)49-76(100)54-104-80-33-17-68(18-34-80)93(7,8)72-25-41-84(42-26-72)108-58-88-62-112-88/h15-46,65-66,75-78,87-90,99-102H,47-64H2,1-14H3
InChIKeyKEADHXKQJHZCSY-UHFFFAOYSA-N
MW1578.04 g/mol
LogP14.75
Rot. Bonds48

About 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 137439097) has the molecular formula C96H124N2O17 and a molecular weight of 1578.04 g/mol. Its IUPAC name is 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID137439097
Molecular FormulaC96H124N2O17
Molecular Weight1578.04 g/mol
Exact Mass1576.89
IUPAC Name1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(CC(C)(C)OCC(C)C(C)(C)N(CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)N(CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C96H124N2O17/c1-65(96(13,14)98(50-77(101)55-105-81-35-19-69(20-36-81)94(9,10)73-27-43-85(44-28-73)109-59-89-63-113-89)51-78(102)56-106-82-37-21-70(22-38-82)95(11,12)74-29-45-86(46-30-74)110-60-90-64-114-90)52-115-91(3,4)47-66(2)97(48-75(99)53-103-79-31-15-67(16-32-79)92(5,6)71-23-39-83(40-24-71)107-57-87-61-111-87)49-76(100)54-104-80-33-17-68(18-34-80)93(7,8)72-25-41-84(42-26-72)108-58-88-62-112-88/h15-46,65-66,75-78,87-90,99-102H,47-64H2,1-14H3
InChIKeyKEADHXKQJHZCSY-UHFFFAOYSA-N
XLogP14.75
TPSA220.59 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds48
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.04
LogP ≤ 514.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol
CID 101202882
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 18728927
4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol
CID 88854678
(4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol
CID 122549707
1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
CID 159135741
1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
CID 57097261
4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol
CID 123286390

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 137439097) is 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(CC(C)(C)OCC(C)C(C)(C)N(CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)N(CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is KEADHXKQJHZCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H124N2O17/c1-65(96(13,14)98(50-77(101)55-105-81-35-19-69(20-36-81)94(9,10)73-27-43-85(44-28-73)109-59-89-63-113-89)51-78(102)56-106-82-37-21-70(22-38-82)95(11,12)74-29-45-86(46-30-74)110-60-90-64-114-90)52-115-91(3,4)47-66(2)97(48-75(99)53-103-79-31-15-67(16-32-79)92(5,6)71-23-39-83(40-24-71)107-57-87-61-111-87)49-76(100)54-104-80-33-17-68(18-34-80)93(7,8)72-25-41-84(42-26-72)108-58-88-62-112-88/h15-46,65-66,75-78,87-90,99-102H,47-64H2,1-14H3.
What are the key properties of 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 1578.04 g/mol, XLogP of 14.75, 48 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[bis[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-2,3-dimethylbutoxy]-4-methylpentan-2-yl]-[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl]amino]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 137439097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).