[(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate

C23H34O4 — CID 24747150

IUPAC[(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate
SMILESCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC2(C)[C@]1(C)O
InChIInChI=1S/C23H34O4/c1-14(24)27-20-8-7-19-17-6-5-15-13-16(25)9-11-21(15,2)18(17)10-12-22(19,3)23(20,4)26/h13,17-20,26H,5-12H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-/m1/s1
InChIKeyUQVKMBXGBQPSIA-BODHGXFRSA-N
MW374.52 g/mol
LogP4.20
Rot. Bonds1

About [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate

[(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate (PubChem CID 24747150) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate
PubChem CID24747150
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate
SMILESCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC2(C)[C@]1(C)O
InChIInChI=1S/C23H34O4/c1-14(24)27-20-8-7-19-17-6-5-15-13-16(25)9-11-21(15,2)18(17)10-12-22(19,3)23(20,4)26/h13,17-20,26H,5-12H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-/m1/s1
InChIKeyUQVKMBXGBQPSIA-BODHGXFRSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate?
The IUPAC name of [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate (CID 24747150) is [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate.
What is the SMILES notation for [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate?
The canonical SMILES for [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate is CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC2(C)[C@]1(C)O.
What is the InChIKey of [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate?
The InChIKey is UQVKMBXGBQPSIA-BODHGXFRSA-N. The full InChI is InChI=1S/C23H34O4/c1-14(24)27-20-8-7-19-17-6-5-15-13-16(25)9-11-21(15,2)18(17)10-12-22(19,3)23(20,4)26/h13,17-20,26H,5-12H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-/m1/s1.
What are the key properties of [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate?
[(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate has a molecular weight of 374.52 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-1,10a,12a-trimethyl-8-oxo-2,3,4,4a,4b,5,6,9,10,10b,11,12-dodecahydrochrysen-2-yl] acetate is sourced from PubChem (CID 24747150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).