(1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione

C25H36O8 — CID 155818804

IUPAC(1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione
SMILESC[C@H]1CC[C@H]2C(C)(C)OC(=O)CC[C@@]23COO[C@@]24O[C@@]13C[C@]2(C)[C@@H](C)[C@H]1C(=O)O[C@]4(C)[C@H]1O
InChIInChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-33-25-21(5,11-24(13,23)32-25)14(2)17-18(27)22(25,6)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22+,23+,24-,25-/m0/s1
InChIKeyYEXJTWSPGCSJNA-WYVMSHAGSA-N
MW464.56 g/mol
LogP2.90
Rot. Bonds

About (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione

(1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione (PubChem CID 155818804) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione.

Molecular Properties

Compound Name(1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione
PubChem CID155818804
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name(1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione
SMILESC[C@H]1CC[C@H]2C(C)(C)OC(=O)CC[C@@]23COO[C@@]24O[C@@]13C[C@]2(C)[C@@H](C)[C@H]1C(=O)O[C@]4(C)[C@H]1O
InChIInChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-33-25-21(5,11-24(13,23)32-25)14(2)17-18(27)22(25,6)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22+,23+,24-,25-/m0/s1
InChIKeyYEXJTWSPGCSJNA-WYVMSHAGSA-N
XLogP2.90
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione?
The IUPAC name of (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione (CID 155818804) is (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione.
What is the SMILES notation for (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione?
The canonical SMILES for (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione is C[C@H]1CC[C@H]2C(C)(C)OC(=O)CC[C@@]23COO[C@@]24O[C@@]13C[C@]2(C)[C@@H](C)[C@H]1C(=O)O[C@]4(C)[C@H]1O.
What is the InChIKey of (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione?
The InChIKey is YEXJTWSPGCSJNA-WYVMSHAGSA-N. The full InChI is InChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-33-25-21(5,11-24(13,23)32-25)14(2)17-18(27)22(25,6)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22+,23+,24-,25-/m0/s1.
What are the key properties of (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione?
(1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione has a molecular weight of 464.56 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,11R,14S,15S,17R,18S,19R,22R,24S)-24-hydroxy-10,10,14,17,18,22-hexamethyl-2,3,9,21,23-pentaoxahexacyclo[13.7.1.119,22.01,17.05,11.05,15]tetracosane-8,20-dione is sourced from PubChem (CID 155818804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).