(1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C23H38O7 — CID 71193982

IUPAC(1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCCC1OC(=O)C(C)C[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]12C
InChIInChI=1S/C23H38O7/c1-9-17-23(7)19(29-21(26)30-23)16(5)18(24)15(4)12-22(6,27-8)11-13(2)10-14(3)20(25)28-17/h13-17,19H,9-12H2,1-8H3/t13-,14?,15+,16-,17?,19+,22-,23+/m0/s1
InChIKeyYAJFUGOGSCCAJM-YYJQPQHNSA-N
MW426.55 g/mol
LogP4.30
Rot. Bonds2

About (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 71193982) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name(1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID71193982
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name(1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCCC1OC(=O)C(C)C[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]12C
InChIInChI=1S/C23H38O7/c1-9-17-23(7)19(29-21(26)30-23)16(5)18(24)15(4)12-22(6,27-8)11-13(2)10-14(3)20(25)28-17/h13-17,19H,9-12H2,1-8H3/t13-,14?,15+,16-,17?,19+,22-,23+/m0/s1
InChIKeyYAJFUGOGSCCAJM-YYJQPQHNSA-N
XLogP4.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione 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 (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The IUPAC name of (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 71193982) is (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione.
What is the SMILES notation for (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The canonical SMILES for (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CCC1OC(=O)C(C)C[C@H](C)C[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@]12C.
What is the InChIKey of (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
The InChIKey is YAJFUGOGSCCAJM-YYJQPQHNSA-N. The full InChI is InChI=1S/C23H38O7/c1-9-17-23(7)19(29-21(26)30-23)16(5)18(24)15(4)12-22(6,27-8)11-13(2)10-14(3)20(25)28-17/h13-17,19H,9-12H2,1-8H3/t13-,14?,15+,16-,17?,19+,22-,23+/m0/s1.
What are the key properties of (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione?
(1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 426.55 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 71193982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).