(5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C24H36O3 — CID 10339273

IUPAC(5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43COC3CCCCO3)[C@@H]1CCC2=O
InChIInChI=1S/C24H36O3/c1-23-14-12-20-18(19(23)10-11-21(23)25)9-8-17-6-2-4-13-24(17,20)16-27-22-7-3-5-15-26-22/h2,6,17-20,22H,3-5,7-16H2,1H3/t17-,18+,19+,20+,22?,23+,24-/m1/s1
InChIKeyFNSQDWJJANGSKF-XBCRANRMSA-N
MW372.55 g/mol
LogP5.29
Rot. Bonds3

About (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 10339273) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID10339273
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43COC3CCCCO3)[C@@H]1CCC2=O
InChIInChI=1S/C24H36O3/c1-23-14-12-20-18(19(23)10-11-21(23)25)9-8-17-6-2-4-13-24(17,20)16-27-22-7-3-5-15-26-22/h2,6,17-20,22H,3-5,7-16H2,1H3/t17-,18+,19+,20+,22?,23+,24-/m1/s1
InChIKeyFNSQDWJJANGSKF-XBCRANRMSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 10339273) is (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43COC3CCCCO3)[C@@H]1CCC2=O.
What is the InChIKey of (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is FNSQDWJJANGSKF-XBCRANRMSA-N. The full InChI is InChI=1S/C24H36O3/c1-23-14-12-20-18(19(23)10-11-21(23)25)9-8-17-6-2-4-13-24(17,20)16-27-22-7-3-5-15-26-22/h2,6,17-20,22H,3-5,7-16H2,1H3/t17-,18+,19+,20+,22?,23+,24-/m1/s1.
What are the key properties of (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 372.55 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10R,13S,14S)-13-methyl-10-(oxan-2-yloxymethyl)-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10339273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).