(8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H28O3 — CID 71458062

IUPAC(8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@H]3CO3)[C@@H]1CCC2=O
InChIInChI=1S/C21H28O3/c1-20-8-7-18-16(17(20)4-5-19(20)23)3-2-13-10-14(22)6-9-21(13,18)11-15-12-24-15/h10,15-18H,2-9,11-12H2,1H3/t15-,16-,17-,18-,20-,21+/m0/s1
InChIKeyUJIMEQLZIHUANY-JPRZGNOKSA-N
MW328.45 g/mol
LogP3.86
Rot. Bonds2

About (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 71458062) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID71458062
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@H]3CO3)[C@@H]1CCC2=O
InChIInChI=1S/C21H28O3/c1-20-8-7-18-16(17(20)4-5-19(20)23)3-2-13-10-14(22)6-9-21(13,18)11-15-12-24-15/h10,15-18H,2-9,11-12H2,1H3/t15-,16-,17-,18-,20-,21+/m0/s1
InChIKeyUJIMEQLZIHUANY-JPRZGNOKSA-N
XLogP3.86
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 71458062) is (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@H]3CO3)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is UJIMEQLZIHUANY-JPRZGNOKSA-N. The full InChI is InChI=1S/C21H28O3/c1-20-8-7-18-16(17(20)4-5-19(20)23)3-2-13-10-14(22)6-9-21(13,18)11-15-12-24-15/h10,15-18H,2-9,11-12H2,1H3/t15-,16-,17-,18-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 328.45 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-13-methyl-10-[[(2S)-oxiran-2-yl]methyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 71458062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).