[(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate

C27H40O5 — CID 99576178

IUPAC[(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate
SMILESCCOC1=CC(=O)O[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]43)C2)C1
InChIInChI=1S/C27H40O5/c1-5-30-19-14-24(29)32-27(16-19)13-12-25(3)18(15-27)6-7-20-21-8-9-23(31-17(2)28)26(21,4)11-10-22(20)25/h14,18,20-23H,5-13,15-16H2,1-4H3/t18-,20+,21+,22+,23+,25+,26+,27-/m1/s1
InChIKeyKBYQUXJAZCAIJT-JSMPPCJXSA-N
MW444.61 g/mol
LogP5.57
Rot. Bonds3

About [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate

[(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate (PubChem CID 99576178) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate
PubChem CID99576178
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name[(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate
SMILESCCOC1=CC(=O)O[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]43)C2)C1
InChIInChI=1S/C27H40O5/c1-5-30-19-14-24(29)32-27(16-19)13-12-25(3)18(15-27)6-7-20-21-8-9-23(31-17(2)28)26(21,4)11-10-22(20)25/h14,18,20-23H,5-13,15-16H2,1-4H3/t18-,20+,21+,22+,23+,25+,26+,27-/m1/s1
InChIKeyKBYQUXJAZCAIJT-JSMPPCJXSA-N
XLogP5.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate with MolForge

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Related Compounds

[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99566217
[(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124910982
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
[(8R,9S,10S,13S,14S,17S)-3'-cyano-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-yl] acetate
CID 54449757
(9a,11a-dimethyl-8-oxo-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl) acetate
CID 74972096
2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
[(5S,8S,9R,10S,13S,14R,17R)-3-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124768861
2-[(3S,5S,8S,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate
CID 11868676
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate?
The IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate (CID 99576178) is [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate is CCOC1=CC(=O)O[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](OC(C)=O)CC[C@@H]43)C2)C1.
What is the InChIKey of [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate?
The InChIKey is KBYQUXJAZCAIJT-JSMPPCJXSA-N. The full InChI is InChI=1S/C27H40O5/c1-5-30-19-14-24(29)32-27(16-19)13-12-25(3)18(15-27)6-7-20-21-8-9-23(31-17(2)28)26(21,4)11-10-22(20)25/h14,18,20-23H,5-13,15-16H2,1-4H3/t18-,20+,21+,22+,23+,25+,26+,27-/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate?
[(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate has a molecular weight of 444.61 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13S,14S,17S)-4'-ethoxy-10,13-dimethyl-6'-oxospiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-3H-pyran]-17-yl] acetate is sourced from PubChem (CID 99576178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).