[(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C25H32O6S — CID 22796229

IUPAC[(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESC#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(OC(C)=O)cc1C[C@H]3OS(=O)(=O)C(C)C
InChIInChI=1S/C25H32O6S/c1-6-25(27)12-10-21-23-20(9-11-24(21,25)5)19-8-7-18(30-16(4)26)13-17(19)14-22(23)31-32(28,29)15(2)3/h1,7-8,13,15,20-23,27H,9-12,14H2,2-5H3/t20-,21+,22-,23-,24+,25+/m1/s1
InChIKeyYDYZDNQNLMRKJJ-KCAOPCNBSA-N
MW460.59 g/mol
LogP3.57
Rot. Bonds4

About [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 22796229) has the molecular formula C25H32O6S and a molecular weight of 460.59 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID22796229
Molecular FormulaC25H32O6S
Molecular Weight460.59 g/mol
Exact Mass460.19
IUPAC Name[(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESC#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(OC(C)=O)cc1C[C@H]3OS(=O)(=O)C(C)C
InChIInChI=1S/C25H32O6S/c1-6-25(27)12-10-21-23-20(9-11-24(21,25)5)19-8-7-18(30-16(4)26)13-17(19)14-22(23)31-32(28,29)15(2)3/h1,7-8,13,15,20-23,27H,9-12,14H2,2-5H3/t20-,21+,22-,23-,24+,25+/m1/s1
InChIKeyYDYZDNQNLMRKJJ-KCAOPCNBSA-N
XLogP3.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(7S,8R,9S,13S,14S,17R)-3,17-diacetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
CID 22796237
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
[(7S,8R,9S,13S,14S,17R)-17-acetyloxy-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
CID 22796241
[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-hydroxypropanoate
CID 87285663
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium
CID 21034072
17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 44539114
(13S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 149041891

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 22796229) is [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(OC(C)=O)cc1C[C@H]3OS(=O)(=O)C(C)C.
What is the InChIKey of [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is YDYZDNQNLMRKJJ-KCAOPCNBSA-N. The full InChI is InChI=1S/C25H32O6S/c1-6-25(27)12-10-21-23-20(9-11-24(21,25)5)19-8-7-18(30-16(4)26)13-17(19)14-22(23)31-32(28,29)15(2)3/h1,7-8,13,15,20-23,27H,9-12,14H2,2-5H3/t20-,21+,22-,23-,24+,25+/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 460.59 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 22796229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).