[(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate

C29H44O6 — CID 162870215

IUPAC[(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)C(=O)C[C@@H]1[C@@]1(O)CC[C@H]2[C@@](C)(C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)C1
InChIInChI=1S/C29H44O6/c1-17-13-22(34-18(2)30)20(14-21(17)32)29(33)12-9-24-27(6,16-29)15-23(35-19(3)31)25-26(4,5)10-8-11-28(24,25)7/h13,20,22-25,33H,8-12,14-16H2,1-7H3/t20-,22-,23+,24-,25-,27-,28+,29+/m0/s1
InChIKeyNCUKRXXKINVRFV-TXRXTIFMSA-N
MW488.67 g/mol
LogP5.16
Rot. Bonds3

About [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate

[(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate (PubChem CID 162870215) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate
PubChem CID162870215
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)C(=O)C[C@@H]1[C@@]1(O)CC[C@H]2[C@@](C)(C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)C1
InChIInChI=1S/C29H44O6/c1-17-13-22(34-18(2)30)20(14-21(17)32)29(33)12-9-24-27(6,16-29)15-23(35-19(3)31)25-26(4,5)10-8-11-28(24,25)7/h13,20,22-25,33H,8-12,14-16H2,1-7H3/t20-,22-,23+,24-,25-,27-,28+,29+/m0/s1
InChIKeyNCUKRXXKINVRFV-TXRXTIFMSA-N
XLogP5.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate with MolForge

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Related Compounds

[(4R,4aS,4bR,8aS,9S,10aR)-4-hydroxy-4b,8,8,10a-tetramethyl-2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-yl] acetate
CID 163114105
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
[(1S,3S,4R,9R,10S,13S)-5,5,9-trimethyl-14-methylidene-11,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10247836
[(1R,4S,5R,9R,10S,11R,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163037849
[(4aS,5R,6aR,7S,10aS,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate
CID 23628189
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
CID 102118234
(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
CID 537623
[(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
CID 10522685
[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate
CID 102064052
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate?
The IUPAC name of [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate (CID 162870215) is [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate is CC(=O)O[C@H]1C=C(C)C(=O)C[C@@H]1[C@@]1(O)CC[C@H]2[C@@](C)(C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)C1.
What is the InChIKey of [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate?
The InChIKey is NCUKRXXKINVRFV-TXRXTIFMSA-N. The full InChI is InChI=1S/C29H44O6/c1-17-13-22(34-18(2)30)20(14-21(17)32)29(33)12-9-24-27(6,16-29)15-23(35-19(3)31)25-26(4,5)10-8-11-28(24,25)7/h13,20,22-25,33H,8-12,14-16H2,1-7H3/t20-,22-,23+,24-,25-,27-,28+,29+/m0/s1.
What are the key properties of [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate?
[(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate has a molecular weight of 488.67 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,4bR,8aS,9R,10aS)-2-[(1S,2S)-2-acetyloxy-4-methyl-5-oxocyclohex-3-en-1-yl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 162870215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).