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

C32H48O5S — CID 124902030

IUPAC[(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O[C@H]6CCCCO6)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H48O5S/c1-22-7-11-26(12-8-22)38(33,34)36-21-24-10-14-28-27-13-9-23-20-25(37-30-6-4-5-19-35-30)15-17-31(23,2)29(27)16-18-32(24,28)3/h7-8,11-12,23-25,27-30H,4-6,9-10,13-21H2,1-3H3/t23-,24+,25+,27-,28-,29+,30-,31-,32+/m0/s1
InChIKeyLLXZXIZDIOAGLB-HWGSMBBJSA-N
MW544.80 g/mol
LogP7.27
Rot. Bonds6

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

[(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate (PubChem CID 124902030) has the molecular formula C32H48O5S and a molecular weight of 544.80 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate
PubChem CID124902030
Molecular FormulaC32H48O5S
Molecular Weight544.80 g/mol
Exact Mass544.32
IUPAC Name[(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O[C@H]6CCCCO6)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C32H48O5S/c1-22-7-11-26(12-8-22)38(33,34)36-21-24-10-14-28-27-13-9-23-20-25(37-30-6-4-5-19-35-30)15-17-31(23,2)29(27)16-18-32(24,28)3/h7-8,11-12,23-25,27-30H,4-6,9-10,13-21H2,1-3H3/t23-,24+,25+,27-,28-,29+,30-,31-,32+/m0/s1
InChIKeyLLXZXIZDIOAGLB-HWGSMBBJSA-N
XLogP7.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

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Related Compounds

(2R)-2-[[(3S,5S,8S,9S,10S,13S,14S,17S)-17-(iodomethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
CID 11944658
[(3S,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 124902442
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11872562
(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124900291
[(3S,5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11903250
[(3S,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 124912127
[(3S,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 124767924
[(3R,5R,8S,9S,10S,13S,14R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11867843
[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101106941
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11944635
(2E)-2-[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-[(2R)-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]acetonitrile
CID 99571188
[(3R,5S,8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 25424941

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate (CID 124902030) is [(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@H](O[C@H]6CCCCO6)CC[C@]5(C)[C@@H]4CC[C@]23C)cc1.
What is the InChIKey of [(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LLXZXIZDIOAGLB-HWGSMBBJSA-N. The full InChI is InChI=1S/C32H48O5S/c1-22-7-11-26(12-8-22)38(33,34)36-21-24-10-14-28-27-13-9-23-20-25(37-30-6-4-5-19-35-30)15-17-31(23,2)29(27)16-18-32(24,28)3/h7-8,11-12,23-25,27-30H,4-6,9-10,13-21H2,1-3H3/t23-,24+,25+,27-,28-,29+,30-,31-,32+/m0/s1.
What are the key properties of [(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate?
[(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 544.80 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9R,10S,13S,14S,17S)-10,13-dimethyl-3-[(2S)-oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 124902030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).