(3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione

C30H36O18 — CID 162988128

IUPAC(3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione
SMILESCOc1cc2cc(OC)c1O[C@@H]1O[C@@H](COC(=O)c3cc(OC)c(c(OC)c3)O[C@@H]3O[C@H](COC2=O)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H36O18/c1-39-13-5-11-6-14(40-2)25(13)47-29-23(35)21(33)19(31)17(45-29)10-44-28(38)12-7-15(41-3)26(16(8-12)42-4)48-30-24(36)22(34)20(32)18(46-30)9-43-27(11)37/h5-8,17-24,29-36H,9-10H2,1-4H3/t17-,18+,19-,20+,21-,22+,23-,24+,29-,30-/m0/s1
InChIKeyNEVMWOQJRSZYIC-ZRJNEXIOSA-N
MW684.60 g/mol
LogP-1.88
Rot. Bonds4

About (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione

(3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione (PubChem CID 162988128) has the molecular formula C30H36O18 and a molecular weight of 684.60 g/mol. Its IUPAC name is (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione.

Molecular Properties

Compound Name(3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione
PubChem CID162988128
Molecular FormulaC30H36O18
Molecular Weight684.60 g/mol
Exact Mass684.19
IUPAC Name(3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione
SMILESCOc1cc2cc(OC)c1O[C@@H]1O[C@@H](COC(=O)c3cc(OC)c(c(OC)c3)O[C@@H]3O[C@H](COC2=O)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H36O18/c1-39-13-5-11-6-14(40-2)25(13)47-29-23(35)21(33)19(31)17(45-29)10-44-28(38)12-7-15(41-3)26(16(8-12)42-4)48-30-24(36)22(34)20(32)18(46-30)9-43-27(11)37/h5-8,17-24,29-36H,9-10H2,1-4H3/t17-,18+,19-,20+,21-,22+,23-,24+,29-,30-/m0/s1
InChIKeyNEVMWOQJRSZYIC-ZRJNEXIOSA-N
XLogP-1.88
TPSA247.82 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.60
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione?
The IUPAC name of (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione (CID 162988128) is (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione.
What is the SMILES notation for (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione?
The canonical SMILES for (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione is COc1cc2cc(OC)c1O[C@@H]1O[C@@H](COC(=O)c3cc(OC)c(c(OC)c3)O[C@@H]3O[C@H](COC2=O)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione?
The InChIKey is NEVMWOQJRSZYIC-ZRJNEXIOSA-N. The full InChI is InChI=1S/C30H36O18/c1-39-13-5-11-6-14(40-2)25(13)47-29-23(35)21(33)19(31)17(45-29)10-44-28(38)12-7-15(41-3)26(16(8-12)42-4)48-30-24(36)22(34)20(32)18(46-30)9-43-27(11)37/h5-8,17-24,29-36H,9-10H2,1-4H3/t17-,18+,19-,20+,21-,22+,23-,24+,29-,30-/m0/s1.
What are the key properties of (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione?
(3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione has a molecular weight of 684.60 g/mol, XLogP of -1.88, 4 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione is sourced from PubChem (CID 162988128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).