(1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione

C24H16O8 — CID 11144530

IUPAC(1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione
SMILESCOc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4cc5occc5c(OC)c4[C@@H]3[C@H]21
InChIInChI=1S/C24H16O8/c1-27-21-9-3-5-29-11(9)7-13-15(21)17-18-16-14(8-12-10(4-6-30-12)22(16)28-2)32-24(26)20(18)19(17)23(25)31-13/h3-8,17-20H,1-2H3/t17-,18+,19-,20+
InChIKeyCCLGJTQMQHAJLX-FGYAAKKASA-N
MW432.38 g/mol
LogP4.15
Rot. Bonds2

About (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione

(1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione (PubChem CID 11144530) has the molecular formula C24H16O8 and a molecular weight of 432.38 g/mol. Its IUPAC name is (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione.

Molecular Properties

Compound Name(1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione
PubChem CID11144530
Molecular FormulaC24H16O8
Molecular Weight432.38 g/mol
Exact Mass432.08
IUPAC Name(1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione
SMILESCOc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4cc5occc5c(OC)c4[C@@H]3[C@H]21
InChIInChI=1S/C24H16O8/c1-27-21-9-3-5-29-11(9)7-13-15(21)17-18-16-14(8-12-10(4-6-30-12)22(16)28-2)32-24(26)20(18)19(17)23(25)31-13/h3-8,17-20H,1-2H3/t17-,18+,19-,20+
InChIKeyCCLGJTQMQHAJLX-FGYAAKKASA-N
XLogP4.15
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione?
The IUPAC name of (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione (CID 11144530) is (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione.
What is the SMILES notation for (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione?
The canonical SMILES for (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione is COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4cc5occc5c(OC)c4[C@@H]3[C@H]21.
What is the InChIKey of (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione?
The InChIKey is CCLGJTQMQHAJLX-FGYAAKKASA-N. The full InChI is InChI=1S/C24H16O8/c1-27-21-9-3-5-29-11(9)7-13-15(21)17-18-16-14(8-12-10(4-6-30-12)22(16)28-2)32-24(26)20(18)19(17)23(25)31-13/h3-8,17-20H,1-2H3/t17-,18+,19-,20+.
What are the key properties of (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione?
(1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione has a molecular weight of 432.38 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,14R,15S)-4,25-dimethoxy-8,12,17,21-tetraoxaheptacyclo[13.11.0.02,14.03,11.05,9.018,26.020,24]hexacosa-3(11),4,6,9,18(26),19,22,24-octaene-13,16-dione is sourced from PubChem (CID 11144530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).