[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate

C20H30O4 — CID 122676844

IUPAC[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H]2C[C@H]3C(CC[C@H]4C[C@H](O)CCC43)C[C@]21C
InChIInChI=1S/C20H30O4/c1-11(21)24-19-18(23)9-14-8-17-13(10-20(14,19)2)4-3-12-7-15(22)5-6-16(12)17/h12-17,19,22H,3-10H2,1-2H3/t12-,13?,14-,15+,16?,17-,19+,20+/m0/s1
InChIKeyYNGRFAKOXPIHQI-KCZYNCTHSA-N
MW334.46 g/mol
LogP3.11
Rot. Bonds1

About [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate

[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate (PubChem CID 122676844) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate.

Molecular Properties

Compound Name[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate
PubChem CID122676844
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H]2C[C@H]3C(CC[C@H]4C[C@H](O)CCC43)C[C@]21C
InChIInChI=1S/C20H30O4/c1-11(21)24-19-18(23)9-14-8-17-13(10-20(14,19)2)4-3-12-7-15(22)5-6-16(12)17/h12-17,19,22H,3-10H2,1-2H3/t12-,13?,14-,15+,16?,17-,19+,20+/m0/s1
InChIKeyYNGRFAKOXPIHQI-KCZYNCTHSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate with MolForge

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Related Compounds

(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one
CID 90396148
[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 118580426
(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
CID 90396144
[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
CID 90450669
(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane
CID 160960267
[(2R,6R)-6-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 6427576
[(3S,5S,8S,9R,10R,13R,14R,17S)-3,10,13-trimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580236
ethane;(3S,14S)-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecahydrocyclopenta[a]phenanthren-16-one
CID 144685601
[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580237
[(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11914871
[(2E,3R,3aR,5aS,6aS,8R,10aR,11aS,11bR)-2-benzylidene-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
CID 90451115
[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 123656067

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate?
The IUPAC name of [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate (CID 122676844) is [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate.
What is the SMILES notation for [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate?
The canonical SMILES for [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate is CC(=O)O[C@@H]1C(=O)C[C@@H]2C[C@H]3C(CC[C@H]4C[C@H](O)CCC43)C[C@]21C.
What is the InChIKey of [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate?
The InChIKey is YNGRFAKOXPIHQI-KCZYNCTHSA-N. The full InChI is InChI=1S/C20H30O4/c1-11(21)24-19-18(23)9-14-8-17-13(10-20(14,19)2)4-3-12-7-15(22)5-6-16(12)17/h12-17,19,22H,3-10H2,1-2H3/t12-,13?,14-,15+,16?,17-,19+,20+/m0/s1.
What are the key properties of [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate?
[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate has a molecular weight of 334.46 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate is sourced from PubChem (CID 122676844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).