(4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione

C24H14O9 — CID 139080806

IUPAC(4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione
SMILESO=C1c2ccccc2[C@]2(O)Oc3c(cc4c(c3O)O[C@]3(O)c5ccccc5C(=O)[C@]43O)[C@]12O
InChIInChI=1S/C24H14O9/c25-16-17-14(21(28)19(26)10-5-1-3-7-12(10)23(21,30)32-17)9-15-18(16)33-24(31)13-8-4-2-6-11(13)20(27)22(15,24)29/h1-9,25,28-31H/t21-,22+,23-,24+
InChIKeyOLQDSHNOFOTYAN-WAPCQROESA-N
MW446.37 g/mol
LogP0.64
Rot. Bonds

About (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione

(4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione (PubChem CID 139080806) has the molecular formula C24H14O9 and a molecular weight of 446.37 g/mol. Its IUPAC name is (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione.

Molecular Properties

Compound Name(4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione
PubChem CID139080806
Molecular FormulaC24H14O9
Molecular Weight446.37 g/mol
Exact Mass446.06
IUPAC Name(4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione
SMILESO=C1c2ccccc2[C@]2(O)Oc3c(cc4c(c3O)O[C@]3(O)c5ccccc5C(=O)[C@]43O)[C@]12O
InChIInChI=1S/C24H14O9/c25-16-17-14(21(28)19(26)10-5-1-3-7-12(10)23(21,30)32-17)9-15-18(16)33-24(31)13-8-4-2-6-11(13)20(27)22(15,24)29/h1-9,25,28-31H/t21-,22+,23-,24+
InChIKeyOLQDSHNOFOTYAN-WAPCQROESA-N
XLogP0.64
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione?
The IUPAC name of (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione (CID 139080806) is (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione.
What is the SMILES notation for (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione?
The canonical SMILES for (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione is O=C1c2ccccc2[C@]2(O)Oc3c(cc4c(c3O)O[C@]3(O)c5ccccc5C(=O)[C@]43O)[C@]12O.
What is the InChIKey of (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione?
The InChIKey is OLQDSHNOFOTYAN-WAPCQROESA-N. The full InChI is InChI=1S/C24H14O9/c25-16-17-14(21(28)19(26)10-5-1-3-7-12(10)23(21,30)32-17)9-15-18(16)33-24(31)13-8-4-2-6-11(13)20(27)22(15,24)29/h1-9,25,28-31H/t21-,22+,23-,24+.
What are the key properties of (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione?
(4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione has a molecular weight of 446.37 g/mol, XLogP of 0.64, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,12R,18S,26S)-4,12,15,18,26-pentahydroxy-13,17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24]hexacosa-1(16),2,6,8,10,14,19,21,23-nonaene-5,25-dione is sourced from PubChem (CID 139080806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).