(1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione

C19H24O6 — CID 162653312

IUPAC(1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
SMILESCC(C)C1OC(=O)C=C2[C@@]13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)C[C@@H](O)C[C@@]2(C)[C@@H]13
InChIInChI=1S/C19H24O6/c1-8(2)14-19-10(5-11(21)23-14)17(3)6-9(20)7-18(4)13(17)12(15(19)25-19)24-16(18)22/h5,8-9,12-15,20H,6-7H2,1-4H3/t9-,12-,13+,14?,15+,17+,18-,19+/m0/s1
InChIKeyGZTSNSCACHZNOF-LZVMTHBXSA-N
MW348.40 g/mol
LogP1.35
Rot. Bonds1

About (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione

(1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione (PubChem CID 162653312) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione.

Molecular Properties

Compound Name(1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
PubChem CID162653312
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
SMILESCC(C)C1OC(=O)C=C2[C@@]13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)C[C@@H](O)C[C@@]2(C)[C@@H]13
InChIInChI=1S/C19H24O6/c1-8(2)14-19-10(5-11(21)23-14)17(3)6-9(20)7-18(4)13(17)12(15(19)25-19)24-16(18)22/h5,8-9,12-15,20H,6-7H2,1-4H3/t9-,12-,13+,14?,15+,17+,18-,19+/m0/s1
InChIKeyGZTSNSCACHZNOF-LZVMTHBXSA-N
XLogP1.35
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-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 (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione?
The IUPAC name of (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione (CID 162653312) is (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione.
What is the SMILES notation for (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione?
The canonical SMILES for (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione is CC(C)C1OC(=O)C=C2[C@@]13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)C[C@@H](O)C[C@@]2(C)[C@@H]13.
What is the InChIKey of (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione?
The InChIKey is GZTSNSCACHZNOF-LZVMTHBXSA-N. The full InChI is InChI=1S/C19H24O6/c1-8(2)14-19-10(5-11(21)23-14)17(3)6-9(20)7-18(4)13(17)12(15(19)25-19)24-16(18)22/h5,8-9,12-15,20H,6-7H2,1-4H3/t9-,12-,13+,14?,15+,17+,18-,19+/m0/s1.
What are the key properties of (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione?
(1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione has a molecular weight of 348.40 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R,10S,12S,14S,17R)-12-hydroxy-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione is sourced from PubChem (CID 162653312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).