(1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione

C23H26O7 — CID 166441332

IUPAC(1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione
SMILESC=C(C)[C@H]1CC2=C(C(=O)OC(C)(C)O2)[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C23H26O7/c1-9(2)10-7-13-17(21(26)30-22(3,4)29-13)16-11(10)6-12-15-14(28-20(12)25)8-23(5,27)18(15)19(16)24/h6,10-11,14-16,18,27H,1,7-8H2,2-5H3/t10-,11-,14+,15+,16-,18-,23-/m1/s1
InChIKeyUXOZUYZSXGEVJE-XKHINKIDSA-N
MW414.45 g/mol
LogP2.20
Rot. Bonds1

About (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione

(1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione (PubChem CID 166441332) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione.

Molecular Properties

Compound Name(1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione
PubChem CID166441332
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name(1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione
SMILESC=C(C)[C@H]1CC2=C(C(=O)OC(C)(C)O2)[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C23H26O7/c1-9(2)10-7-13-17(21(26)30-22(3,4)29-13)16-11(10)6-12-15-14(28-20(12)25)8-23(5,27)18(15)19(16)24/h6,10-11,14-16,18,27H,1,7-8H2,2-5H3/t10-,11-,14+,15+,16-,18-,23-/m1/s1
InChIKeyUXOZUYZSXGEVJE-XKHINKIDSA-N
XLogP2.20
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione?
The IUPAC name of (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione (CID 166441332) is (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione.
What is the SMILES notation for (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione?
The canonical SMILES for (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione is C=C(C)[C@H]1CC2=C(C(=O)OC(C)(C)O2)[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O.
What is the InChIKey of (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione?
The InChIKey is UXOZUYZSXGEVJE-XKHINKIDSA-N. The full InChI is InChI=1S/C23H26O7/c1-9(2)10-7-13-17(21(26)30-22(3,4)29-13)16-11(10)6-12-15-14(28-20(12)25)8-23(5,27)18(15)19(16)24/h6,10-11,14-16,18,27H,1,7-8H2,2-5H3/t10-,11-,14+,15+,16-,18-,23-/m1/s1.
What are the key properties of (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione?
(1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione has a molecular weight of 414.45 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,11S,12R,17S,19R,20S)-19-hydroxy-7,7,19-trimethyl-11-prop-1-en-2-yl-6,8,16-trioxapentacyclo[12.5.1.03,12.04,9.017,20]icosa-4(9),13-diene-2,5,15-trione is sourced from PubChem (CID 166441332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).