propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate

C35H32O14S4 — CID 139196151

IUPACpropan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate
SMILESCC(C)=O.O.O=C(O)COc1c2cccc1Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)S2
InChIInChI=1S/C32H24O12S4.C3H6O.H2O/c33-25(34)13-41-29-17-5-1-6-18(29)46-20-8-3-10-22(31(20)43-15-27(37)38)48-24-12-4-11-23(32(24)44-16-28(39)40)47-21-9-2-7-19(45-17)30(21)42-14-26(35)36;1-3(2)4;/h1-12H,13-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40);1-2H3;1H2
InChIKeyLHSWVUQUESWDGO-UHFFFAOYSA-N
MW804.89 g/mol
LogP6.23
Rot. Bonds12

About propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate

propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate (PubChem CID 139196151) has the molecular formula C35H32O14S4 and a molecular weight of 804.89 g/mol. Its IUPAC name is propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate.

Molecular Properties

Compound Namepropan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate
PubChem CID139196151
Molecular FormulaC35H32O14S4
Molecular Weight804.89 g/mol
Exact Mass804.07
IUPAC Namepropan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate
SMILESCC(C)=O.O.O=C(O)COc1c2cccc1Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)S2
InChIInChI=1S/C32H24O12S4.C3H6O.H2O/c33-25(34)13-41-29-17-5-1-6-18(29)46-20-8-3-10-22(31(20)43-15-27(37)38)48-24-12-4-11-23(32(24)44-16-28(39)40)47-21-9-2-7-19(45-17)30(21)42-14-26(35)36;1-3(2)4;/h1-12H,13-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40);1-2H3;1H2
InChIKeyLHSWVUQUESWDGO-UHFFFAOYSA-N
XLogP6.23
TPSA234.69 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.89
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate?
The IUPAC name of propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate (CID 139196151) is propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate.
What is the SMILES notation for propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate?
The canonical SMILES for propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate is CC(C)=O.O.O=C(O)COc1c2cccc1Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)S2.
What is the InChIKey of propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate?
The InChIKey is LHSWVUQUESWDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O12S4.C3H6O.H2O/c33-25(34)13-41-29-17-5-1-6-18(29)46-20-8-3-10-22(31(20)43-15-27(37)38)48-24-12-4-11-23(32(24)44-16-28(39)40)47-21-9-2-7-19(45-17)30(21)42-14-26(35)36;1-3(2)4;/h1-12H,13-16H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40);1-2H3;1H2.
What are the key properties of propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate?
propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate has a molecular weight of 804.89 g/mol, XLogP of 6.23, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate is sourced from PubChem (CID 139196151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).