(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C26H30O4 — CID 10525399

IUPAC(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](c3ccc(OCCO)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C26H30O4/c1-26-15-22(16-2-6-19(7-3-16)30-13-12-27)25-20-9-5-18(28)14-17(20)4-8-21(25)23(26)10-11-24(26)29/h2-3,6-7,14,21-23,27H,4-5,8-13,15H2,1H3/t21-,22+,23-,26-/m0/s1
InChIKeyVCQFMOOQXSGODC-LNEBKTTKSA-N
MW406.52 g/mol
LogP4.53
Rot. Bonds4

About (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 10525399) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID10525399
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C[C@H](c3ccc(OCCO)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C26H30O4/c1-26-15-22(16-2-6-19(7-3-16)30-13-12-27)25-20-9-5-18(28)14-17(20)4-8-21(25)23(26)10-11-24(26)29/h2-3,6-7,14,21-23,27H,4-5,8-13,15H2,1H3/t21-,22+,23-,26-/m0/s1
InChIKeyVCQFMOOQXSGODC-LNEBKTTKSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 143531191
(8S,11R,13S,14S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 59204353
(8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 59204333
(8S,11R,13S,14S)-11-[4-(2-bromoethoxy)phenyl]-4-chloro-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11060216
(8S,11R,13S,14R,17E)-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropylidene)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67877369
(8S,11R,14S,17R)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67625523
(8S,11R,13S,14S)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145492970
(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10073067
13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 142960135
(8S,11R,13S,14S)-13-methyl-11-(2-sulfanylethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 174315117
(11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11306103
[(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10166106

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 10525399) is (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12C[C@H](c3ccc(OCCO)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is VCQFMOOQXSGODC-LNEBKTTKSA-N. The full InChI is InChI=1S/C26H30O4/c1-26-15-22(16-2-6-19(7-3-16)30-13-12-27)25-20-9-5-18(28)14-17(20)4-8-21(25)23(26)10-11-24(26)29/h2-3,6-7,14,21-23,27H,4-5,8-13,15H2,1H3/t21-,22+,23-,26-/m0/s1.
What are the key properties of (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 406.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 10525399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).