(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

C30H40O5 — CID 177277196

IUPAC(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC[C@]12C[C@H](c3ccc(C4CC4)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CCC2(O)CO)OCCO5
InChIInChI=1S/C30H40O5/c1-27-16-23(21-6-4-20(5-7-21)19-2-3-19)26-22(24(27)9-12-29(27,33)18-31)8-11-28(32)17-30(13-10-25(26)28)34-14-15-35-30/h4-7,19,22-24,31-33H,2-3,8-18H2,1H3/t22-,23+,24-,27-,28+,29?/m0/s1
InChIKeyWXOUVZJAUMPBGE-COWPSOIBSA-N
MW480.65 g/mol
LogP4.56
Rot. Bonds3

About (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol

(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (PubChem CID 177277196) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.

Molecular Properties

Compound Name(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
PubChem CID177277196
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
SMILESC[C@]12C[C@H](c3ccc(C4CC4)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CCC2(O)CO)OCCO5
InChIInChI=1S/C30H40O5/c1-27-16-23(21-6-4-20(5-7-21)19-2-3-19)26-22(24(27)9-12-29(27,33)18-31)8-11-28(32)17-30(13-10-25(26)28)34-14-15-35-30/h4-7,19,22-24,31-33H,2-3,8-18H2,1H3/t22-,23+,24-,27-,28+,29?/m0/s1
InChIKeyWXOUVZJAUMPBGE-COWPSOIBSA-N
XLogP4.56
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol with MolForge

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Related Compounds

2-[(5'R,8'S,11'R,13'S,14'S,17'R)-11'-[4-(dimethylamino)phenyl]-5',17'-dihydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]acetonitrile
CID 14301386
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122554735
1-[4-[5',17'-dihydroxy-5,5,13'-trimethyl-17'-(sulfanylmethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]ethanone
CID 123533638
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-cyclopropylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 88994870
(5'R,8'S,11'S,13'S,14'S,17'S)-11'-[4-(dimethylamino)phenyl]-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 40872454
(5'R,11'R,13'S,17'R)-11'-[4-[cyclopropyl(hydroxy)methyl]phenyl]-13'-methyl-17'-prop-1-enylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71243777
4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]benzaldehyde
CID 89395941
(5'R,13'S)-5'-hydroxy-11'-[4-(hydroxymethyl)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 134583140
CID 54767335
CID 54767335
cyclopropyl-[4-[(5'R,8'S,11'R,13'S,14'S,17'S)-5',17'-dihydroxy-13'-methyl-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methanone
CID 71236801
17'-ethyl-5,5,13'-trimethyl-11'-[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]phenyl]spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 118312065
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
CID 67832491

Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The IUPAC name of (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol (CID 177277196) is (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol.
What is the SMILES notation for (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The canonical SMILES for (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is C[C@]12C[C@H](c3ccc(C4CC4)cc3)C3=C4CCC5(C[C@]4(O)CC[C@H]3[C@@H]1CCC2(O)CO)OCCO5.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
The InChIKey is WXOUVZJAUMPBGE-COWPSOIBSA-N. The full InChI is InChI=1S/C30H40O5/c1-27-16-23(21-6-4-20(5-7-21)19-2-3-19)26-22(24(27)9-12-29(27,33)18-31)8-11-28(32)17-30(13-10-25(26)28)34-14-15-35-30/h4-7,19,22-24,31-33H,2-3,8-18H2,1H3/t22-,23+,24-,27-,28+,29?/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol?
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol has a molecular weight of 480.65 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-17'-(hydroxymethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol is sourced from PubChem (CID 177277196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).