[(5R,8S,9S,10S,13S,14R,16R)-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

C21H34O2 — CID 125028329

IUPAC[(5R,8S,9S,10S,13S,14R,16R)-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
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1
InChIInChI=1S/C21H34O2/c1-14(22)23-16-12-19-17-8-7-15-6-4-5-10-21(15,3)18(17)9-11-20(19,2)13-16/h15-19H,4-13H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+/m1/s1
InChIKeyTXYFUEPNZQAHME-BUAHTRFOSA-N
MW318.50 g/mol
LogP5.35
Rot. Bonds1

About [(5R,8S,9S,10S,13S,14R,16R)-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

[(5R,8S,9S,10S,13S,14R,16R)-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 (PubChem CID 125028329) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is [(5R,8S,9S,10S,13S,14R,16R)-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.

Molecular Properties

Compound Name[(5R,8S,9S,10S,13S,14R,16R)-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
PubChem CID125028329
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name[(5R,8S,9S,10S,13S,14R,16R)-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
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1
InChIInChI=1S/C21H34O2/c1-14(22)23-16-12-19-17-8-7-15-6-4-5-10-21(15,3)18(17)9-11-20(19,2)13-16/h15-19H,4-13H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+/m1/s1
InChIKeyTXYFUEPNZQAHME-BUAHTRFOSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(5R,8S,9S,10S,13S,14R,16R)-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 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,8S,9S,10S,13R,14S,16S)-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 7052935
(5R,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 67745142
[(5R,8R,9S,10S,13S,14S,16R,17R)-17-hydroxy-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 10592862
(5R,8R,9S,10S,13S,14S,16R)-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 11917288
(5R,8R,9R,10S,13R,14R,16R)-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 7829981
[(5R,8R,9S,10S,12S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 99571764
[(5R,8S,9R,10S,12R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 125028535
[(5R,8S,9R,10S,13S,14R,16R,17S)-17-acetyl-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 124911003
[(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-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 124911001
N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-amine
CID 558589
[(5R,8R,9S,10S,13R,14R,16R,17S)-17-acetyl-17-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 125032256
[(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-yl] acetate
CID 162849085

Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9S,10S,13S,14R,16R)-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?
The IUPAC name of [(5R,8S,9S,10S,13S,14R,16R)-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 125028329) is [(5R,8S,9S,10S,13S,14R,16R)-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.
What is the SMILES notation for [(5R,8S,9S,10S,13S,14R,16R)-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?
The canonical SMILES for [(5R,8S,9S,10S,13S,14R,16R)-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 is CC(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1.
What is the InChIKey of [(5R,8S,9S,10S,13S,14R,16R)-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?
The InChIKey is TXYFUEPNZQAHME-BUAHTRFOSA-N. The full InChI is InChI=1S/C21H34O2/c1-14(22)23-16-12-19-17-8-7-15-6-4-5-10-21(15,3)18(17)9-11-20(19,2)13-16/h15-19H,4-13H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+/m1/s1.
What are the key properties of [(5R,8S,9S,10S,13S,14R,16R)-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?
[(5R,8S,9S,10S,13S,14R,16R)-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 has a molecular weight of 318.50 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,9S,10S,13S,14R,16R)-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 is sourced from PubChem (CID 125028329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).