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

C42H48O6 — CID 45257340

IUPAC[(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C42H48O6/c1-28(43)48-33-21-23-39(2)32(25-33)19-20-34-35-22-24-41(46,40(35,3)26-36(44)38(34)39)37(45)27-47-42(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-18,32-35,38,46H,19-27H2,1-3H3/t32-,33+,34-,35-,38+,39-,40-,41-/m0/s1
InChIKeyWUYGSZAZLZFWHH-AYVHCWBVSA-N
MW648.84 g/mol
LogP7.45
Rot. Bonds8

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

[(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 45257340) has the molecular formula C42H48O6 and a molecular weight of 648.84 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID45257340
Molecular FormulaC42H48O6
Molecular Weight648.84 g/mol
Exact Mass648.35
IUPAC Name[(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C42H48O6/c1-28(43)48-33-21-23-39(2)32(25-33)19-20-34-35-22-24-41(46,40(35,3)26-36(44)38(34)39)37(45)27-47-42(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-18,32-35,38,46H,19-27H2,1-3H3/t32-,33+,34-,35-,38+,39-,40-,41-/m0/s1
InChIKeyWUYGSZAZLZFWHH-AYVHCWBVSA-N
XLogP7.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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

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Related Compounds

[2-[(3S,5S,8S,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 86278123
[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735
[(3R,5R,8S,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034451
(3S,5S,8S,9S,10S,13S,14R,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124915963
[(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
CID 94905551
[2-[(5S,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11875423
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;1,1,2,2-tetrafluoroethene
CID 70140760
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 102323459
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
(3R,5S,8S,9S,10S,13S,14R,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033429
(3R,5S,8S,9S,10S,13R,14S,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033430

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 45257340) is [(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is WUYGSZAZLZFWHH-AYVHCWBVSA-N. The full InChI is InChI=1S/C42H48O6/c1-28(43)48-33-21-23-39(2)32(25-33)19-20-34-35-22-24-41(46,40(35,3)26-36(44)38(34)39)37(45)27-47-42(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-18,32-35,38,46H,19-27H2,1-3H3/t32-,33+,34-,35-,38+,39-,40-,41-/m0/s1.
What are the key properties of [(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 648.84 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 45257340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).