[(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

C32H54O6 — CID 162865742

IUPAC[(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]12C
InChIInChI=1S/C32H54O6/c1-18(16-21(34)27(36)29(5,6)37)20-10-11-22-30(20,7)14-12-23-31(8)15-13-25(35)28(3,4)24(31)17-26(32(22,23)9)38-19(2)33/h11,18,20-21,23-27,34-37H,10,12-17H2,1-9H3/t18-,20+,21-,23-,24+,25+,26+,27-,30-,31-,32-/m1/s1
InChIKeyXCGRPAUFRDPBIU-DOPVLOGCSA-N
MW534.78 g/mol
LogP5.01
Rot. Bonds6

About [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

[(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 162865742) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID162865742
Molecular FormulaC32H54O6
Molecular Weight534.78 g/mol
Exact Mass534.39
IUPAC Name[(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]12C
InChIInChI=1S/C32H54O6/c1-18(16-21(34)27(36)29(5,6)37)20-10-11-22-30(20,7)14-12-23-31(8)15-13-25(35)28(3,4)24(31)17-26(32(22,23)9)38-19(2)33/h11,18,20-21,23-27,34-37H,10,12-17H2,1-9H3/t18-,20+,21-,23-,24+,25+,26+,27-,30-,31-,32-/m1/s1
InChIKeyXCGRPAUFRDPBIU-DOPVLOGCSA-N
XLogP5.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13S,17S)-3-acetyloxy-4,4,8,10,13-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 10628802
2-ethyl-6-[[3,4,4,8,10,13-hexamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol
CID 162821565
[(3R,5S,7R,8R,9S,10S,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 162883752
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 101437872
[17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 85219341
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2R,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 162902350
(3S,4S,6S)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4-triol
CID 162910081
[3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
CID 85184555
[6-[[(1S,2R,3R,7R,10S,14R,15S)-7-acetyloxy-2,6,6,10-tetramethyl-15-[(2S,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 90662080
[(5R,7R,8R,9R,10R,13R,17R)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 102196222
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-hydroxy-2,6,6,10-tetramethyl-15-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]oxane-3,4,5-triol
CID 162967751
[(1R,4bR,5R,6aR,8S,10aS,12aR)-1-(furan-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 66804652

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 162865742) is [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]12C.
What is the InChIKey of [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is XCGRPAUFRDPBIU-DOPVLOGCSA-N. The full InChI is InChI=1S/C32H54O6/c1-18(16-21(34)27(36)29(5,6)37)20-10-11-22-30(20,7)14-12-23-31(8)15-13-25(35)28(3,4)24(31)17-26(32(22,23)9)38-19(2)33/h11,18,20-21,23-27,34-37H,10,12-17H2,1-9H3/t18-,20+,21-,23-,24+,25+,26+,27-,30-,31-,32-/m1/s1.
What are the key properties of [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
[(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 534.78 g/mol, XLogP of 5.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,7S,8S,9R,10S,13R,17S)-3-hydroxy-4,4,8,10,13-pentamethyl-17-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 162865742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).