(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C19H22O3 — CID 54385918

IUPAC(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3C(=C1CCC2=O)C=CC1=CC(=O)CC[C@@]13CO
InChIInChI=1S/C19H22O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2-3,10,16,20H,4-9,11H2,1H3/t16-,18-,19+/m0/s1
InChIKeyVDFLCLFYGZSWRC-YTQUADARSA-N
MW298.38 g/mol
LogP2.90
Rot. Bonds1

About (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 54385918) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID54385918
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@H]3C(=C1CCC2=O)C=CC1=CC(=O)CC[C@@]13CO
InChIInChI=1S/C19H22O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2-3,10,16,20H,4-9,11H2,1H3/t16-,18-,19+/m0/s1
InChIKeyVDFLCLFYGZSWRC-YTQUADARSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 54385918) is (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@H]3C(=C1CCC2=O)C=CC1=CC(=O)CC[C@@]13CO.
What is the InChIKey of (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is VDFLCLFYGZSWRC-YTQUADARSA-N. The full InChI is InChI=1S/C19H22O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2-3,10,16,20H,4-9,11H2,1H3/t16-,18-,19+/m0/s1.
What are the key properties of (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 298.38 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 54385918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).