3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone

C27H36O27 — CID 140513854

IUPAC3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
SMILESO=C1OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC1CO
InChIInChI=1S/C27H36O27/c28-1-10-19(37)47-12(3-30)21(39)49-14(5-32)23(41)51-16(7-34)25(43)53-18(9-36)27(45)54-17(8-35)26(44)52-15(6-33)24(42)50-13(4-31)22(40)48-11(2-29)20(38)46-10/h10-18,28-36H,1-9H2
InChIKeyWWWFWVDFABMQNM-UHFFFAOYSA-N
MW792.56 g/mol
LogP-9.86
Rot. Bonds9

About 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone

3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 140513854) has the molecular formula C27H36O27 and a molecular weight of 792.56 g/mol. Its IUPAC name is 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

Compound Name3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
PubChem CID140513854
Molecular FormulaC27H36O27
Molecular Weight792.56 g/mol
Exact Mass792.14
IUPAC Name3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
SMILESO=C1OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC1CO
InChIInChI=1S/C27H36O27/c28-1-10-19(37)47-12(3-30)21(39)49-14(5-32)23(41)51-16(7-34)25(43)53-18(9-36)27(45)54-17(8-35)26(44)52-15(6-33)24(42)50-13(4-31)22(40)48-11(2-29)20(38)46-10/h10-18,28-36H,1-9H2
InChIKeyWWWFWVDFABMQNM-UHFFFAOYSA-N
XLogP-9.86
TPSA418.77 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.56
LogP ≤ 5-9.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone 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 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone?
The IUPAC name of 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone (CID 140513854) is 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone.
What is the SMILES notation for 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone?
The canonical SMILES for 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone is O=C1OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC(CO)C(=O)OC1CO.
What is the InChIKey of 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone?
The InChIKey is WWWFWVDFABMQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O27/c28-1-10-19(37)47-12(3-30)21(39)49-14(5-32)23(41)51-16(7-34)25(43)53-18(9-36)27(45)54-17(8-35)26(44)52-15(6-33)24(42)50-13(4-31)22(40)48-11(2-29)20(38)46-10/h10-18,28-36H,1-9H2.
What are the key properties of 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone?
3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 792.56 g/mol, XLogP of -9.86, 9 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15,18,21,24,27-nonakis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 140513854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).