[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate

C26H38O6 — CID 162856174

IUPAC[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@@H]2C=C[C@H](O)[C@]21C
InChIInChI=1S/C26H38O6/c1-15(27)31-14-24(4)19-9-12-25(5)20(23(19,3)11-10-21(24)29)13-18(32-16(2)28)17-7-8-22(30)26(17,25)6/h7-8,17-20,22,30H,9-14H2,1-6H3/t17-,18+,19+,20+,22-,23-,24-,25+,26-/m0/s1
InChIKeyWDMZYMXHTUAMGR-PBFQQUOSSA-N
MW446.58 g/mol
LogP3.85
Rot. Bonds3

About [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate

[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate (PubChem CID 162856174) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate
PubChem CID162856174
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@@H]2C=C[C@H](O)[C@]21C
InChIInChI=1S/C26H38O6/c1-15(27)31-14-24(4)19-9-12-25(5)20(23(19,3)11-10-21(24)29)13-18(32-16(2)28)17-7-8-22(30)26(17,25)6/h7-8,17-20,22,30H,9-14H2,1-6H3/t17-,18+,19+,20+,22-,23-,24-,25+,26-/m0/s1
InChIKeyWDMZYMXHTUAMGR-PBFQQUOSSA-N
XLogP3.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate with MolForge

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Related Compounds

15-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 78385083
(4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 118715588
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
methyl (1R,2R,4S,4aR,6aS,6aS,6bR,8aS,9R,12aR,14bS)-4-acetyloxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 163098685
[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 163028660
[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate
CID 10626065
(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162841876
[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate
CID 22216282
[(1S,3aS,5aR,5bS,7aR,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11908322
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028
methyl (1S,8S,12R)-19-acetyloxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate
CID 16758085
[13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate
CID 162978960

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate?
The IUPAC name of [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate (CID 162856174) is [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate.
What is the SMILES notation for [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate?
The canonical SMILES for [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate is CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@@H]2C=C[C@H](O)[C@]21C.
What is the InChIKey of [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate?
The InChIKey is WDMZYMXHTUAMGR-PBFQQUOSSA-N. The full InChI is InChI=1S/C26H38O6/c1-15(27)31-14-24(4)19-9-12-25(5)20(23(19,3)11-10-21(24)29)13-18(32-16(2)28)17-7-8-22(30)26(17,25)6/h7-8,17-20,22,30H,9-14H2,1-6H3/t17-,18+,19+,20+,22-,23-,24-,25+,26-/m0/s1.
What are the key properties of [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate?
[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate has a molecular weight of 446.58 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate is sourced from PubChem (CID 162856174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).