4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione

C30H54O9 — CID 10674375

IUPAC4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
SMILESCC1CCC(C)C(O)C(C)C(=O)OC(C)CCC(C)C(O)C(C)C(=O)OC(C)CCC(C)C(O)C(C)C(=O)O1
InChIInChI=1S/C30H54O9/c1-16-10-13-19(4)37-29(35)23(8)26(32)18(3)12-15-21(6)39-30(36)24(9)27(33)17(2)11-14-20(5)38-28(34)22(7)25(16)31/h16-27,31-33H,10-15H2,1-9H3
InChIKeyQBBIQHYFLRPBKF-UHFFFAOYSA-N
MW558.75 g/mol
LogP4.03
Rot. Bonds

About 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione

4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione (PubChem CID 10674375) has the molecular formula C30H54O9 and a molecular weight of 558.75 g/mol. Its IUPAC name is 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione.

Molecular Properties

Compound Name4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
PubChem CID10674375
Molecular FormulaC30H54O9
Molecular Weight558.75 g/mol
Exact Mass558.38
IUPAC Name4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
SMILESCC1CCC(C)C(O)C(C)C(=O)OC(C)CCC(C)C(O)C(C)C(=O)OC(C)CCC(C)C(O)C(C)C(=O)O1
InChIInChI=1S/C30H54O9/c1-16-10-13-19(4)37-29(35)23(8)26(32)18(3)12-15-21(6)39-30(36)24(9)27(33)17(2)11-14-20(5)38-28(34)22(7)25(16)31/h16-27,31-33H,10-15H2,1-9H3
InChIKeyQBBIQHYFLRPBKF-UHFFFAOYSA-N
XLogP4.03
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.75
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione?
The IUPAC name of 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione (CID 10674375) is 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione.
What is the SMILES notation for 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione?
The canonical SMILES for 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione is CC1CCC(C)C(O)C(C)C(=O)OC(C)CCC(C)C(O)C(C)C(=O)OC(C)CCC(C)C(O)C(C)C(=O)O1.
What is the InChIKey of 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione?
The InChIKey is QBBIQHYFLRPBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O9/c1-16-10-13-19(4)37-29(35)23(8)26(32)18(3)12-15-21(6)39-30(36)24(9)27(33)17(2)11-14-20(5)38-28(34)22(7)25(16)31/h16-27,31-33H,10-15H2,1-9H3.
What are the key properties of 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione?
4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione has a molecular weight of 558.75 g/mol, XLogP of 4.03, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione is sourced from PubChem (CID 10674375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).