(1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione

C25H32O8 — CID 162823362

IUPAC(1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2
InChIInChI=1S/C25H32O8/c1-12-14-11-31-21(28)18(14)20(30-6)13-9-15-23(4)8-7-17(27)32-22(2,3)25(23,29)16(26)10-24(15,5)33-19(12)13/h15-16,26,29H,7-11H2,1-6H3/t15-,16-,23+,24-,25+/m0/s1
InChIKeyZVTVYIVILDSYIK-YYXLQNAISA-N
MW460.52 g/mol
LogP2.60
Rot. Bonds1

About (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione

(1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione (PubChem CID 162823362) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione.

Molecular Properties

Compound Name(1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione
PubChem CID162823362
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2
InChIInChI=1S/C25H32O8/c1-12-14-11-31-21(28)18(14)20(30-6)13-9-15-23(4)8-7-17(27)32-22(2,3)25(23,29)16(26)10-24(15,5)33-19(12)13/h15-16,26,29H,7-11H2,1-6H3/t15-,16-,23+,24-,25+/m0/s1
InChIKeyZVTVYIVILDSYIK-YYXLQNAISA-N
XLogP2.60
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione?
The IUPAC name of (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione (CID 162823362) is (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione.
What is the SMILES notation for (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione?
The canonical SMILES for (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione is COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@H](O)[C@@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2.
What is the InChIKey of (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione?
The InChIKey is ZVTVYIVILDSYIK-YYXLQNAISA-N. The full InChI is InChI=1S/C25H32O8/c1-12-14-11-31-21(28)18(14)20(30-6)13-9-15-23(4)8-7-17(27)32-22(2,3)25(23,29)16(26)10-24(15,5)33-19(12)13/h15-16,26,29H,7-11H2,1-6H3/t15-,16-,23+,24-,25+/m0/s1.
What are the key properties of (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione?
(1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione has a molecular weight of 460.52 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S,14R,20R,21S)-20,21-dihydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione is sourced from PubChem (CID 162823362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).