(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C26H30O3 — CID 10572492

IUPAC(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1[C@@H](OCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H30O3/c1-25-12-10-18(27)14-22(25)23(29-16-17-6-4-3-5-7-17)15-19-20-8-9-24(28)26(20,2)13-11-21(19)25/h3-7,10,12,14,19-21,23H,8-9,11,13,15-16H2,1-2H3/t19-,20-,21-,23-,25+,26-/m0/s1
InChIKeyIQCHKGDJZDQALH-JYAKILMVSA-N
MW390.52 g/mol
LogP5.06
Rot. Bonds3

About (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 10572492) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID10572492
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1[C@@H](OCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H30O3/c1-25-12-10-18(27)14-22(25)23(29-16-17-6-4-3-5-7-17)15-19-20-8-9-24(28)26(20,2)13-11-21(19)25/h3-7,10,12,14,19-21,23H,8-9,11,13,15-16H2,1-2H3/t19-,20-,21-,23-,25+,26-/m0/s1
InChIKeyIQCHKGDJZDQALH-JYAKILMVSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 10572492) is (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=CC(=O)C=C1[C@@H](OCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is IQCHKGDJZDQALH-JYAKILMVSA-N. The full InChI is InChI=1S/C26H30O3/c1-25-12-10-18(27)14-22(25)23(29-16-17-6-4-3-5-7-17)15-19-20-8-9-24(28)26(20,2)13-11-21(19)25/h3-7,10,12,14,19-21,23H,8-9,11,13,15-16H2,1-2H3/t19-,20-,21-,23-,25+,26-/m0/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 390.52 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 10572492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).