(8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C24H36O3 — CID 70605100

IUPAC(8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3[C@@H](CC=C4CC(O)CC[C@@]43COC3=CCCC3)[C@@H]1CCC2O
InChIInChI=1S/C24H36O3/c1-23-12-11-21-19(20(23)8-9-22(23)26)7-6-16-14-17(25)10-13-24(16,21)15-27-18-4-2-3-5-18/h4,6,17,19-22,25-26H,2-3,5,7-15H2,1H3/t17?,19-,20-,21+,22?,23-,24+/m0/s1
InChIKeyBRASSFGRVFIXNA-JYRJTYCMSA-N
MW372.55 g/mol
LogP4.74
Rot. Bonds3

About (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70605100) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID70605100
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3[C@@H](CC=C4CC(O)CC[C@@]43COC3=CCCC3)[C@@H]1CCC2O
InChIInChI=1S/C24H36O3/c1-23-12-11-21-19(20(23)8-9-22(23)26)7-6-16-14-17(25)10-13-24(16,21)15-27-18-4-2-3-5-18/h4,6,17,19-22,25-26H,2-3,5,7-15H2,1H3/t17?,19-,20-,21+,22?,23-,24+/m0/s1
InChIKeyBRASSFGRVFIXNA-JYRJTYCMSA-N
XLogP4.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9R,10S,13S,14S)-13-methyl-10-(2-methylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69497556
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 153119271
1-[(8S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251935
(3S,8S,9S,10R,13R,14S,17S)-10-ethyl-13,17-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130184540
(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 69223691
(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 70605914
(3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 91294773
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22806882

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 70605100) is (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3[C@@H](CC=C4CC(O)CC[C@@]43COC3=CCCC3)[C@@H]1CCC2O.
What is the InChIKey of (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is BRASSFGRVFIXNA-JYRJTYCMSA-N. The full InChI is InChI=1S/C24H36O3/c1-23-12-11-21-19(20(23)8-9-22(23)26)7-6-16-14-17(25)10-13-24(16,21)15-27-18-4-2-3-5-18/h4,6,17,19-22,25-26H,2-3,5,7-15H2,1H3/t17?,19-,20-,21+,22?,23-,24+/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 372.55 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70605100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).