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

C24H40O3 — CID 70386573

IUPAC[(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCCC1CC(OC(C)=O)[C@@]2(C)CC[C@@H]3[C@@H](CCC4CC(O)CC(C)[C@@]43C)[C@H]12
InChIInChI=1S/C24H40O3/c1-6-16-12-21(27-15(3)25)23(4)10-9-20-19(22(16)23)8-7-17-13-18(26)11-14(2)24(17,20)5/h14,16-22,26H,6-13H2,1-5H3/t14?,16?,17?,18?,19-,20-,21?,22+,23-,24+/m1/s1
InChIKeyPIDOAMHRWRWRLI-WJBZDPMESA-N
MW376.58 g/mol
LogP5.20
Rot. Bonds2

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

[(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70386573) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70386573
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name[(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCCC1CC(OC(C)=O)[C@@]2(C)CC[C@@H]3[C@@H](CCC4CC(O)CC(C)[C@@]43C)[C@H]12
InChIInChI=1S/C24H40O3/c1-6-16-12-21(27-15(3)25)23(4)10-9-20-19(22(16)23)8-7-17-13-18(26)11-14(2)24(17,20)5/h14,16-22,26H,6-13H2,1-5H3/t14?,16?,17?,18?,19-,20-,21?,22+,23-,24+/m1/s1
InChIKeyPIDOAMHRWRWRLI-WJBZDPMESA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-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 88624356
[2-[[(2R)-1-[(1R,5S,8R,9S,10S,13S,14S,15S,17S)-17-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]propan-2-yl]amino]-2-oxoethyl] acetate
CID 70388108
(1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359490
[(8R,9R,10S,13S,14S)-17-acetyloxy-15-ethyl-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67865282
[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 70537145
[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 125033607
1-[(3R,5S,8S,9S,10S,11R,13S,14S,16R,17R)-3,11,17-trihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 7213433
1-[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99601838
1-[(4S)-4,7,11-trimethyl-14-propyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 163383665
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
[(5S,15S)-17-acetyl-12,15-diacetyloxy-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 45044014
[(3R,5S,8R,9R,10S,12R,13R,14R,15S,17R)-12,15-diacetyloxy-17-methoxy-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 125030072

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 70386573) is [(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CCC1CC(OC(C)=O)[C@@]2(C)CC[C@@H]3[C@@H](CCC4CC(O)CC(C)[C@@]43C)[C@H]12.
What is the InChIKey of [(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is PIDOAMHRWRWRLI-WJBZDPMESA-N. The full InChI is InChI=1S/C24H40O3/c1-6-16-12-21(27-15(3)25)23(4)10-9-20-19(22(16)23)8-7-17-13-18(26)11-14(2)24(17,20)5/h14,16-22,26H,6-13H2,1-5H3/t14?,16?,17?,18?,19-,20-,21?,22+,23-,24+/m1/s1.
What are the key properties of [(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 376.58 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70386573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).