[17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C32H52O5 — CID 162885613

IUPAC[17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C(C)(O)C4CCC(C)(C)O4)C(=O)CC23C)C1(C)C
InChIInChI=1S/C32H52O5/c1-19(33)36-24-14-16-29(6)22(28(24,4)5)12-17-30(7)23(29)11-10-20-26(21(34)18-31(20,30)8)32(9,35)25-13-15-27(2,3)37-25/h20,22-26,35H,10-18H2,1-9H3
InChIKeyOTJAQQAQRNQHJL-UHFFFAOYSA-N
MW516.76 g/mol
LogP6.49
Rot. Bonds3

About [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 162885613) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID162885613
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name[17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C(C)(O)C4CCC(C)(C)O4)C(=O)CC23C)C1(C)C
InChIInChI=1S/C32H52O5/c1-19(33)36-24-14-16-29(6)22(28(24,4)5)12-17-30(7)23(29)11-10-20-26(21(34)18-31(20,30)8)32(9,35)25-13-15-27(2,3)37-25/h20,22-26,35H,10-18H2,1-9H3
InChIKeyOTJAQQAQRNQHJL-UHFFFAOYSA-N
XLogP6.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S,8R,9S,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129317146
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70698233
[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
[(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate
CID 21175574
[(3S,4aR,6aS,6aR,6bR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 163033864
[5-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 76537841
[(1R,4R,5R,8S,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 51722329
[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98657101
[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 15127592
[(14R)-17-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 138756202
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91753083
[(3R,4aR,6aS,6aR,6bR,8aS,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
CID 162971155

Frequently Asked Questions

What is the IUPAC name of [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 162885613) is [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C(C)(O)C4CCC(C)(C)O4)C(=O)CC23C)C1(C)C.
What is the InChIKey of [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OTJAQQAQRNQHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O5/c1-19(33)36-24-14-16-29(6)22(28(24,4)5)12-17-30(7)23(29)11-10-20-26(21(34)18-31(20,30)8)32(9,35)25-13-15-27(2,3)37-25/h20,22-26,35H,10-18H2,1-9H3.
What are the key properties of [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 516.76 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 162885613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).