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

C29H44O5S — CID 169292431

IUPAC[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](COS(=O)(=O)c4ccc(C)cc4)CC[C@@H]32)C1
InChIInChI=1S/C29H44O5S/c1-4-33-19-29(30)16-14-24-21(17-29)7-11-26-25(24)13-15-28(3)22(8-12-27(26)28)18-34-35(31,32)23-9-5-20(2)6-10-23/h5-6,9-10,21-22,24-27,30H,4,7-8,11-19H2,1-3H3/t21-,22-,24+,25-,26-,27+,28-,29-/m1/s1
InChIKeyUQXXFERVYKOPQT-NBCNPYCCSA-N
MW504.73 g/mol
LogP5.74
Rot. Bonds7

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

[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate (PubChem CID 169292431) has the molecular formula C29H44O5S and a molecular weight of 504.73 g/mol. Its IUPAC name is [(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate
PubChem CID169292431
Molecular FormulaC29H44O5S
Molecular Weight504.73 g/mol
Exact Mass504.29
IUPAC Name[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](COS(=O)(=O)c4ccc(C)cc4)CC[C@@H]32)C1
InChIInChI=1S/C29H44O5S/c1-4-33-19-29(30)16-14-24-21(17-29)7-11-26-25(24)13-15-28(3)22(8-12-27(26)28)18-34-35(31,32)23-9-5-20(2)6-10-23/h5-6,9-10,21-22,24-27,30H,4,7-8,11-19H2,1-3H3/t21-,22-,24+,25-,26-,27+,28-,29-/m1/s1
InChIKeyUQXXFERVYKOPQT-NBCNPYCCSA-N
XLogP5.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.73
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155350027
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-aminopropyl]-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659887
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 158801033
(3R,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-N-(6-methylpyrazin-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 166036304
(3R,5R,8R,9R,10S,13R,14S,17S)-3-(methoxymethyl)-13-methyl-17-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134274910
(3R,5R,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 146659372
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-17-(1-hydrazinylethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659392
ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1-oxo-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 159520338
3,4-dihydro-1H-isoquinolin-2-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
CID 134175177
(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130330233
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(3-methylindazol-1-yl)ethanone
CID 86297014

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate (CID 169292431) is [(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate is CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](COS(=O)(=O)c4ccc(C)cc4)CC[C@@H]32)C1.
What is the InChIKey of [(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is UQXXFERVYKOPQT-NBCNPYCCSA-N. The full InChI is InChI=1S/C29H44O5S/c1-4-33-19-29(30)16-14-24-21(17-29)7-11-26-25(24)13-15-28(3)22(8-12-27(26)28)18-34-35(31,32)23-9-5-20(2)6-10-23/h5-6,9-10,21-22,24-27,30H,4,7-8,11-19H2,1-3H3/t21-,22-,24+,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of [(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate?
[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 504.73 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 169292431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).