[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate

C21H32O6 — CID 162661368

IUPAC[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)COC(=O)C[C@H]4[C@@H]3C[C@@H](O)[C@@]2(O)C1
InChIInChI=1S/C21H32O6/c1-12(22)27-13-4-7-20(3)15-5-6-19(2)11-26-18(24)9-16(19)14(15)8-17(23)21(20,25)10-13/h13-17,23,25H,4-11H2,1-3H3/t13-,14+,15-,16-,17+,19+,20+,21-/m0/s1
InChIKeyYJRJJHHSMXOAJB-HYQRNEQHSA-N
MW380.48 g/mol
LogP2.20
Rot. Bonds1

About [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate

[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate (PubChem CID 162661368) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate.

Molecular Properties

Compound Name[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate
PubChem CID162661368
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)COC(=O)C[C@H]4[C@@H]3C[C@@H](O)[C@@]2(O)C1
InChIInChI=1S/C21H32O6/c1-12(22)27-13-4-7-20(3)15-5-6-19(2)11-26-18(24)9-16(19)14(15)8-17(23)21(20,25)10-13/h13-17,23,25H,4-11H2,1-3H3/t13-,14+,15-,16-,17+,19+,20+,21-/m0/s1
InChIKeyYJRJJHHSMXOAJB-HYQRNEQHSA-N
XLogP2.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate 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 [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate?
The IUPAC name of [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate (CID 162661368) is [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate.
What is the SMILES notation for [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate?
The canonical SMILES for [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)COC(=O)C[C@H]4[C@@H]3C[C@@H](O)[C@@]2(O)C1.
What is the InChIKey of [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate?
The InChIKey is YJRJJHHSMXOAJB-HYQRNEQHSA-N. The full InChI is InChI=1S/C21H32O6/c1-12(22)27-13-4-7-20(3)15-5-6-19(2)11-26-18(24)9-16(19)14(15)8-17(23)21(20,25)10-13/h13-17,23,25H,4-11H2,1-3H3/t13-,14+,15-,16-,17+,19+,20+,21-/m0/s1.
What are the key properties of [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate?
[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate has a molecular weight of 380.48 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate is sourced from PubChem (CID 162661368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).