(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate

C20H26O3 — CID 20625354

IUPAC(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2c3ccc4c(c3CCC12C)CCC(O)C4
InChIInChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h3,5,14,18-19,22H,4,6-11H2,1-2H3
InChIKeySETCREFCYIBHRP-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.30
Rot. Bonds1

About (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate

(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 20625354) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

Compound Name(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
PubChem CID20625354
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2c3ccc4c(c3CCC12C)CCC(O)C4
InChIInChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h3,5,14,18-19,22H,4,6-11H2,1-2H3
InChIKeySETCREFCYIBHRP-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(13-methyl-3-oxo-2,4,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 20625345
[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate
CID 23267703
[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11792463
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11439167
[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100889173
4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 3083264
[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654525
(3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 3403469
[(8R,9S,13S,14S,17S)-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10315484
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
(17-acetyloxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3725516

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The IUPAC name of (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate (CID 20625354) is (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate.
What is the SMILES notation for (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The canonical SMILES for (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate is CC(=O)OC1CCC2c3ccc4c(c3CCC12C)CCC(O)C4.
What is the InChIKey of (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
The InChIKey is SETCREFCYIBHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h3,5,14,18-19,22H,4,6-11H2,1-2H3.
What are the key properties of (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate?
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 314.43 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 20625354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).