(1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione

C26H20O10 — CID 21121035

IUPAC(1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione
SMILESCOc1c2c(c3ccoc3c1OC)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4c(c(OC)c(OC)c5occc45)[C@@H]3[C@H]21
InChIInChI=1S/C26H20O10/c1-29-21-15-11-12-14(13(11)25(27)35-17(15)9-5-7-33-19(9)23(21)31-3)26(28)36-18-10-6-8-34-20(10)24(32-4)22(30-2)16(12)18/h5-8,11-14H,1-4H3/t11-,12+,13-,14+
InChIKeyLRROJPIKHKKOOJ-KPWCQOOUSA-N
MW492.44 g/mol
LogP4.16
Rot. Bonds4

About (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione

(1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione (PubChem CID 21121035) has the molecular formula C26H20O10 and a molecular weight of 492.44 g/mol. Its IUPAC name is (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione.

Molecular Properties

Compound Name(1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione
PubChem CID21121035
Molecular FormulaC26H20O10
Molecular Weight492.44 g/mol
Exact Mass492.11
IUPAC Name(1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione
SMILESCOc1c2c(c3ccoc3c1OC)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4c(c(OC)c(OC)c5occc45)[C@@H]3[C@H]21
InChIInChI=1S/C26H20O10/c1-29-21-15-11-12-14(13(11)25(27)35-17(15)9-5-7-33-19(9)23(21)31-3)26(28)36-18-10-6-8-34-20(10)24(32-4)22(30-2)16(12)18/h5-8,11-14H,1-4H3/t11-,12+,13-,14+
InChIKeyLRROJPIKHKKOOJ-KPWCQOOUSA-N
XLogP4.16
TPSA115.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione?
The IUPAC name of (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione (CID 21121035) is (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione.
What is the SMILES notation for (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione?
The canonical SMILES for (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione is COc1c2c(c3ccoc3c1OC)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4c(c(OC)c(OC)c5occc45)[C@@H]3[C@H]21.
What is the InChIKey of (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione?
The InChIKey is LRROJPIKHKKOOJ-KPWCQOOUSA-N. The full InChI is InChI=1S/C26H20O10/c1-29-21-15-11-12-14(13(11)25(27)35-17(15)9-5-7-33-19(9)23(21)31-3)26(28)36-18-10-6-8-34-20(10)24(32-4)22(30-2)16(12)18/h5-8,11-14H,1-4H3/t11-,12+,13-,14+.
What are the key properties of (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione?
(1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione has a molecular weight of 492.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,14R,15S)-4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione is sourced from PubChem (CID 21121035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).