[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate

C24H32O7 — CID 162999299

IUPAC[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)C1=C(OC(C)=O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(28)18-15(27)10-16-23(4,5)8-7-9-24(16,6)19(18)21(29)22(17)31-14(3)26/h12,15-16,27H,7-11H2,1-6H3/t12-,15-,16+,24+/m1/s1
InChIKeyBLNMCUVQEWIYBJ-GKYHZYSFSA-N
MW432.51 g/mol
LogP3.05
Rot. Bonds4

About [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate

[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate (PubChem CID 162999299) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
PubChem CID162999299
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)C1=C(OC(C)=O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(28)18-15(27)10-16-23(4,5)8-7-9-24(16,6)19(18)21(29)22(17)31-14(3)26/h12,15-16,27H,7-11H2,1-6H3/t12-,15-,16+,24+/m1/s1
InChIKeyBLNMCUVQEWIYBJ-GKYHZYSFSA-N
XLogP3.05
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate with MolForge

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Related Compounds

2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
CID 162931884
[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate
CID 11612006
(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 2751795
2-[(4bS,9S,10S)-10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
CID 155459884
4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 22967439
[(4bS,8aS,9S,10S)-10-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-nitrobenzoate
CID 73350828
3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 85401948
(8-hydroxy-9-methoxy-1,4a-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl acetate
CID 162857157
(10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) acetate
CID 73085132
[15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate
CID 5250006
[(2R,4R,9R,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 10667133
[(2S,4R,9R,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135746393

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate (CID 162999299) is [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate is CC(=O)OC[C@@H](C)C1=C(OC(C)=O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate?
The InChIKey is BLNMCUVQEWIYBJ-GKYHZYSFSA-N. The full InChI is InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(28)18-15(27)10-16-23(4,5)8-7-9-24(16,6)19(18)21(29)22(17)31-14(3)26/h12,15-16,27H,7-11H2,1-6H3/t12-,15-,16+,24+/m1/s1.
What are the key properties of [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate?
[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate has a molecular weight of 432.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate is sourced from PubChem (CID 162999299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).