(1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione

C25H32O7 — CID 38353606

IUPAC(1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(C(C)(C)O)OC(=O)CC[C@]3(C)[C@H]1C2
InChIInChI=1S/C25H32O7/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)31-25(23,22(2,3)28)10-9-24(16,5)32-19(13)14/h16,28H,7-12H2,1-6H3/t16-,23-,24+,25+/m1/s1
InChIKeyHXJGKPQYSSUARF-AMKSYCFISA-N
MW444.52 g/mol
LogP3.63
Rot. Bonds2

About (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione

(1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione (PubChem CID 38353606) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione.

Molecular Properties

Compound Name(1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione
PubChem CID38353606
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name(1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(C(C)(C)O)OC(=O)CC[C@]3(C)[C@H]1C2
InChIInChI=1S/C25H32O7/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)31-25(23,22(2,3)28)10-9-24(16,5)32-19(13)14/h16,28H,7-12H2,1-6H3/t16-,23-,24+,25+/m1/s1
InChIKeyHXJGKPQYSSUARF-AMKSYCFISA-N
XLogP3.63
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione?
The IUPAC name of (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione (CID 38353606) is (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione.
What is the SMILES notation for (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione?
The canonical SMILES for (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione is COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(C(C)(C)O)OC(=O)CC[C@]3(C)[C@H]1C2.
What is the InChIKey of (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione?
The InChIKey is HXJGKPQYSSUARF-AMKSYCFISA-N. The full InChI is InChI=1S/C25H32O7/c1-13-15-12-30-21(27)18(15)20(29-6)14-11-16-23(4)8-7-17(26)31-25(23,22(2,3)28)10-9-24(16,5)32-19(13)14/h16,28H,7-12H2,1-6H3/t16-,23-,24+,25+/m1/s1.
What are the key properties of (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione?
(1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione has a molecular weight of 444.52 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14R,19R)-19-(2-hydroxypropan-2-yl)-10-methoxy-1,4,14-trimethyl-2,7,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,9-triene-8,17-dione is sourced from PubChem (CID 38353606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).