[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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

C23H34O7 — CID 162643368

IUPAC[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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](OC(C)=O)[C@@]2(O)C1
InChIInChI=1S/C23H34O7/c1-13(24)29-15-5-8-22(4)17-6-7-21(3)12-28-20(26)10-18(21)16(17)9-19(30-14(2)25)23(22,27)11-15/h15-19,27H,5-12H2,1-4H3/t15-,16+,17-,18-,19+,21+,22+,23-/m0/s1
InChIKeyKOZWJDCQAZJJDM-ARANEAMASA-N
MW422.52 g/mol
LogP2.77
Rot. Bonds2

About [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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-acetyloxy-6a-hydroxy-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 162643368) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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-acetyloxy-6a-hydroxy-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 CID162643368
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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](OC(C)=O)[C@@]2(O)C1
InChIInChI=1S/C23H34O7/c1-13(24)29-15-5-8-22(4)17-6-7-21(3)12-28-20(26)10-18(21)16(17)9-19(30-14(2)25)23(22,27)11-15/h15-19,27H,5-12H2,1-4H3/t15-,16+,17-,18-,19+,21+,22+,23-/m0/s1
InChIKeyKOZWJDCQAZJJDM-ARANEAMASA-N
XLogP2.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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-acetyloxy-6a-hydroxy-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 162643368) is [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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-acetyloxy-6a-hydroxy-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-acetyloxy-6a-hydroxy-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](OC(C)=O)[C@@]2(O)C1.
What is the InChIKey of [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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 KOZWJDCQAZJJDM-ARANEAMASA-N. The full InChI is InChI=1S/C23H34O7/c1-13(24)29-15-5-8-22(4)17-6-7-21(3)12-28-20(26)10-18(21)16(17)9-19(30-14(2)25)23(22,27)11-15/h15-19,27H,5-12H2,1-4H3/t15-,16+,17-,18-,19+,21+,22+,23-/m0/s1.
What are the key properties of [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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-acetyloxy-6a-hydroxy-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 422.52 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-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 162643368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).