(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

C52H40O20 — CID 139059429

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.COc1c2c(c3ccoc3c1OC)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4c(c(OC)c(OC)c5occc45)[C@@H]3[C@H]21
InChIInChI=1S/2C26H20O10/c2*1-29-21-15-11-12-14(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/h2*5-8,11-14H,1-4H3/t2*11-,12+,13-,14+
InChIKeyAJXFUAUEBGOBPS-MAFVUFNBSA-N
MW984.87 g/mol
LogP8.33
Rot. Bonds8

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 139059429) has the molecular formula C52H40O20 and a molecular weight of 984.87 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 CID139059429
Molecular FormulaC52H40O20
Molecular Weight984.87 g/mol
Exact Mass984.21
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.COc1c2c(c3ccoc3c1OC)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4c(c(OC)c(OC)c5occc45)[C@@H]3[C@H]21
InChIInChI=1S/2C26H20O10/c2*1-29-21-15-11-12-14(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/h2*5-8,11-14H,1-4H3/t2*11-,12+,13-,14+
InChIKeyAJXFUAUEBGOBPS-MAFVUFNBSA-N
XLogP8.33
TPSA231.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.87
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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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Related Compounds

4-[[(2R,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 155510837
4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 155558463
Acetic acid 2-[7-acetoxy-6-(5-acetoxy-6-methoxy-3-phenyl-benzofuran-2-ylmethyl)-chroman-3-yl]-5-methoxy-phenyl ester
CID 636588
(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
Moellendorffiline
CID 128785
7H-Furo(3,2-g)(1)benzopyran-7-one, 6,6'-(phenylmethylene)bis(5-hydroxy-4,9-dimethoxy-
CID 54677717
1-[6-[[3,5-Bis[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11457115
Sodium [3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-6-methoxy-2-methyl-1-benzofuran-5-yl)oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate
CID 71734497
9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 11017376
Moellendorffilin
CID 21121035
Beroxan
CID 192852
Ammifurin
CID 3080647

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 139059429) 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.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 AJXFUAUEBGOBPS-MAFVUFNBSA-N. The full InChI is InChI=1S/2C26H20O10/c2*1-29-21-15-11-12-14(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/h2*5-8,11-14H,1-4H3/t2*11-,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 984.87 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 20 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 139059429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).