[(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

C29H50O6 — CID 163116283

IUPAC[(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
SMILESCC(=O)OC(C)(CO)[C@@H](C)CC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CCC4C3CC[C@@]21C
InChIInChI=1S/C29H50O6/c1-17(6-7-18(2)28(5,16-30)35-19(3)31)23-10-11-24-22-14-26(33)29(34)15-20(32)8-9-25(29)21(22)12-13-27(23,24)4/h17-18,20-26,30,32-34H,6-16H2,1-5H3/t17-,18+,20+,21?,22?,23-,24?,25?,26-,27-,28?,29-/m1/s1
InChIKeyZPKOSITZIQPGAL-CNJBPPLJSA-N
MW494.71 g/mol
LogP4.07
Rot. Bonds7

About [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

[(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate (PubChem CID 163116283) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
PubChem CID163116283
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Name[(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
SMILESCC(=O)OC(C)(CO)[C@@H](C)CC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CCC4C3CC[C@@]21C
InChIInChI=1S/C29H50O6/c1-17(6-7-18(2)28(5,16-30)35-19(3)31)23-10-11-24-22-14-26(33)29(34)15-20(32)8-9-25(29)21(22)12-13-27(23,24)4/h17-18,20-26,30,32-34H,6-16H2,1-5H3/t17-,18+,20+,21?,22?,23-,24?,25?,26-,27-,28?,29-/m1/s1
InChIKeyZPKOSITZIQPGAL-CNJBPPLJSA-N
XLogP4.07
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate with MolForge

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Related Compounds

[(3S,6R)-2,3-dimethyl-6-[(3S,5R,6R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 46861674
[(3S,6R)-2,3-dimethyl-6-[(5R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 23426627
[(3S,6R)-6-[(3S,5R,10R,13R,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-2-yl] acetate
CID 162871024
17-(6,7-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 14632851
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23428176
[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2R,5S)-6-acetyloxy-5,6-dimethylheptan-2-yl]-3,5,6-trihydroxy-10-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 162858726
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-13-methyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 163024374
[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R,5R)-5,6,6,7-tetramethyloctan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 162887750
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 22794580
17-(6-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 163110235
[10,13-dimethyl-2,3-disulfooxy-17-(5,6,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 3557
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 163110236

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
The IUPAC name of [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate (CID 163116283) is [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate.
What is the SMILES notation for [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
The canonical SMILES for [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate is CC(=O)OC(C)(CO)[C@@H](C)CC[C@@H](C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CCC4C3CC[C@@]21C.
What is the InChIKey of [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
The InChIKey is ZPKOSITZIQPGAL-CNJBPPLJSA-N. The full InChI is InChI=1S/C29H50O6/c1-17(6-7-18(2)28(5,16-30)35-19(3)31)23-10-11-24-22-14-26(33)29(34)15-20(32)8-9-25(29)21(22)12-13-27(23,24)4/h17-18,20-26,30,32-34H,6-16H2,1-5H3/t17-,18+,20+,21?,22?,23-,24?,25?,26-,27-,28?,29-/m1/s1.
What are the key properties of [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate?
[(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate has a molecular weight of 494.71 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-1-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,13R,17R)-3,5,6-trihydroxy-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate is sourced from PubChem (CID 163116283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).