1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate

C23H38O5 — CID 162865060

IUPAC1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate
SMILESCC(=O)OC(C)C1C(O)CC2C3CCC4CC(O)C(O)CC4(C)C3CCC21C
InChIInChI=1S/C23H38O5/c1-12(28-13(2)24)21-19(26)10-17-15-6-5-14-9-18(25)20(27)11-23(14,4)16(15)7-8-22(17,21)3/h12,14-21,25-27H,5-11H2,1-4H3
InChIKeyRONVFHDKERFTPP-UHFFFAOYSA-N
MW394.55 g/mol
LogP2.90
Rot. Bonds2

About 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate

1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate (PubChem CID 162865060) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate.

Molecular Properties

Compound Name1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate
PubChem CID162865060
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate
SMILESCC(=O)OC(C)C1C(O)CC2C3CCC4CC(O)C(O)CC4(C)C3CCC21C
InChIInChI=1S/C23H38O5/c1-12(28-13(2)24)21-19(26)10-17-15-6-5-14-9-18(25)20(27)11-23(14,4)16(15)7-8-22(17,21)3/h12,14-21,25-27H,5-11H2,1-4H3
InChIKeyRONVFHDKERFTPP-UHFFFAOYSA-N
XLogP2.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate with MolForge

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Related Compounds

(2S,3S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,16,17-tetrol
CID 69044732
[(5R,8R,9S,10S,13R,14R,16R,17R)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125030776
[17-(1-acetyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 4647299
[(1R)-1-[(3S,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030501
[(1S)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 11877506
(2S)-2-[(5S,8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 46872783
(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
(5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 125028365
(E,2S)-4-methyl-2-[(2R,3S,5R,8R,9S,10S,13R,14S,15R,17R)-2,3,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-4-en-3-one
CID 162812105
(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 127043922
1-[(2S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67837543
(2S,10S,13S,17R)-17-[(2R,3S,4R)-3-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 71196867

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate?
The IUPAC name of 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate (CID 162865060) is 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate.
What is the SMILES notation for 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate?
The canonical SMILES for 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate is CC(=O)OC(C)C1C(O)CC2C3CCC4CC(O)C(O)CC4(C)C3CCC21C.
What is the InChIKey of 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate?
The InChIKey is RONVFHDKERFTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-12(28-13(2)24)21-19(26)10-17-15-6-5-14-9-18(25)20(27)11-23(14,4)16(15)7-8-22(17,21)3/h12,14-21,25-27H,5-11H2,1-4H3.
What are the key properties of 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate?
1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate has a molecular weight of 394.55 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate is sourced from PubChem (CID 162865060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).