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

C25H36O5S2 — CID 71553426

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C#CC5CC5)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CSS(=O)(=O)O
InChIInChI=1S/C25H36O5S2/c1-24-11-9-19-18-10-13-25(27,12-8-16-2-3-16)14-17(18)4-5-20(19)21(24)6-7-22(24)23(26)15-31-32(28,29)30/h16-22,27H,2-7,9-11,13-15H2,1H3,(H,28,29,30)/t17-,18+,19-,20-,21+,22-,24+,25-/m1/s1
InChIKeyRPPZJXDHXGBMJS-DCPTXXHLSA-N
MW480.69 g/mol
LogP4.50
Rot. Bonds4

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

(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 71553426) has the molecular formula C25H36O5S2 and a molecular weight of 480.69 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID71553426
Molecular FormulaC25H36O5S2
Molecular Weight480.69 g/mol
Exact Mass480.20
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C#CC5CC5)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CSS(=O)(=O)O
InChIInChI=1S/C25H36O5S2/c1-24-11-9-19-18-10-13-25(27,12-8-16-2-3-16)14-17(18)4-5-20(19)21(24)6-7-22(24)23(26)15-31-32(28,29)30/h16-22,27H,2-7,9-11,13-15H2,1H3,(H,28,29,30)/t17-,18+,19-,20-,21+,22-,24+,25-/m1/s1
InChIKeyRPPZJXDHXGBMJS-DCPTXXHLSA-N
XLogP4.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 71553424
1-[(3R,5R,10S,13S,17S)-3-(2-cyclopropylethynyl)-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-(triazol-2-yl)ethanone
CID 118442453
(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-17-(3-hydroxyprop-1-en-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 118442574
(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(2-cyclopropylethynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442756
(3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)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 118442714
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 20637857
(3R,5R,10S,13S,17S)-3-hydroxy-3-(4-hydroxybut-1-ynyl)-10,13-dimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 69462190
1-[5-(2-cyclopropylethynyl)-5-hydroxy-15-methyl-14-tetracyclo[8.7.1.02,7.011,15]octadecanyl]-2-(triazol-2-yl)ethanone
CID 123898263
1-[(3R,5R,10S,13S,17S)-3-(2-chloroethynyl)-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-methylsulfonylsulfanylethanone;1-[(3R,5R,10S,13S,17S)-3-ethyl-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-methylsulfonylsulfanylethanone;1-[(3R,5R,10S,13S,17S)-3-(fluoromethyl)-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-methylsulfonylsulfanylethanone;1-[(3R,5R,10S,13S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfonylsulfanylethanone;1-[(3R,5R,10S,13S,17S)-3-hydroxy-13-methyl-3-prop-1-ynyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfonylsulfanylethanone
CID 159198693
1-[(3R,5R,10S,13S,17S)-3-hydroxy-13-methyl-3-prop-1-ynyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 118442434
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-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-pyrazol-1-ylethanone
CID 170200306
1-[(3R,5R,10S,13S,17S)-3-(2-chloroethynyl)-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-(triazol-1-yl)ethanone
CID 118442432

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 71553426) is (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(C#CC5CC5)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)CSS(=O)(=O)O.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is RPPZJXDHXGBMJS-DCPTXXHLSA-N. The full InChI is InChI=1S/C25H36O5S2/c1-24-11-9-19-18-10-13-25(27,12-8-16-2-3-16)14-17(18)4-5-20(19)21(24)6-7-22(24)23(26)15-31-32(28,29)30/h16-22,27H,2-7,9-11,13-15H2,1H3,(H,28,29,30)/t17-,18+,19-,20-,21+,22-,24+,25-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 480.69 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 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-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-17-(2-sulfosulfanylacetyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 71553426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).