(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C26H34O4 — CID 59810730

IUPAC(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC=C=CCC(=O)[C@@]1(OC)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H34O4/c1-6-7-8-22(29)26(30-5)12-10-19-18-13-16(2)20-14-17(27)9-11-24(20,3)23(18)21(28)15-25(19,26)4/h7,9,11,14,16,18-19,21,23,28H,1,8,10,12-13,15H2,2-5H3/t16-,18-,19-,21-,23+,24-,25-,26-/m0/s1
InChIKeyJZEAFRWBABEOHT-NHGCXOIXSA-N
MW410.55 g/mol
LogP4.20
Rot. Bonds4

About (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 59810730) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID59810730
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC=C=CCC(=O)[C@@]1(OC)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H34O4/c1-6-7-8-22(29)26(30-5)12-10-19-18-13-16(2)20-14-17(27)9-11-24(20,3)23(18)21(28)15-25(19,26)4/h7,9,11,14,16,18-19,21,23,28H,1,8,10,12-13,15H2,2-5H3/t16-,18-,19-,21-,23+,24-,25-,26-/m0/s1
InChIKeyJZEAFRWBABEOHT-NHGCXOIXSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,9S,11S,14S,17R)-11,17-dihydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144639259
(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70468907
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-propan-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70948137
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 13135583
(4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 134920208
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-(2-methylpropanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70469568
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-[2-(2-methylsulfanylacetyl)oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 70468875
sodium;(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;acetate
CID 174833572
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-3-oxo-17-(2-pentoxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-methylsulfanylacetate
CID 70476301
4-[2-[(6S,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 172874639

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 59810730) is (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C=C=CCC(=O)[C@@]1(OC)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JZEAFRWBABEOHT-NHGCXOIXSA-N. The full InChI is InChI=1S/C26H34O4/c1-6-7-8-22(29)26(30-5)12-10-19-18-13-16(2)20-14-17(27)9-11-24(20,3)23(18)21(28)15-25(19,26)4/h7,9,11,14,16,18-19,21,23,28H,1,8,10,12-13,15H2,2-5H3/t16-,18-,19-,21-,23+,24-,25-,26-/m0/s1.
What are the key properties of (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 410.55 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 59810730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).