[(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

C26H30O6 — CID 22796237

IUPAC[(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
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)Cc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C26H30O6/c1-6-26(32-17(4)29)12-10-22-24-21(9-11-25(22,26)5)20-8-7-19(30-15(2)27)13-18(20)14-23(24)31-16(3)28/h1,7-8,13,21-24H,9-12,14H2,2-5H3/t21-,22+,23+,24-,25+,26+/m1/s1
InChIKeyHUQFMAJJLWMTFW-OSZANLPVSA-N
MW438.52 g/mol
LogP3.94
Rot. Bonds3

About [(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

[(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 (PubChem CID 22796237) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22796237
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name[(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
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)Cc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C26H30O6/c1-6-26(32-17(4)29)12-10-22-24-21(9-11-25(22,26)5)20-8-7-19(30-15(2)27)13-18(20)14-23(24)31-16(3)28/h1,7-8,13,21-24H,9-12,14H2,2-5H3/t21-,22+,23+,24-,25+,26+/m1/s1
InChIKeyHUQFMAJJLWMTFW-OSZANLPVSA-N
XLogP3.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908
[(8S,9R,11S,13R,14R,17R)-17-acetyloxy-17-ethynyl-11-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129425026
methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
CID 46783008
methyl (3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 46781505
[(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
[(8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102058630
[(2S,3R,7R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-2,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752409
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3[C@@H](OC(C)=O)Cc4cc(OC(C)=O)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is HUQFMAJJLWMTFW-OSZANLPVSA-N. The full InChI is InChI=1S/C26H30O6/c1-6-26(32-17(4)29)12-10-22-24-21(9-11-25(22,26)5)20-8-7-19(30-15(2)27)13-18(20)14-23(24)31-16(3)28/h1,7-8,13,21-24H,9-12,14H2,2-5H3/t21-,22+,23+,24-,25+,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 438.52 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22796237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).