(5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol

C28H38O4 — CID 71243359

IUPAC(5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol
SMILESC[C@]12C[C@H](c3ccc(CO)cc3)C3=C4CCC5(CCCO5)C[C@]4(O)CCC3C1CC[C@@H]2O
InChIInChI=1S/C28H38O4/c1-26-15-21(19-5-3-18(16-29)4-6-19)25-20(22(26)7-8-24(26)30)9-13-28(31)17-27(11-2-14-32-27)12-10-23(25)28/h3-6,20-22,24,29-31H,2,7-17H2,1H3/t20?,21-,22?,24+,26+,27?,28-/m1/s1
InChIKeyKYDFQRVZSYDWGS-QUZCOFPMSA-N
MW438.61 g/mol
LogP4.61
Rot. Bonds2

About (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol

(5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol (PubChem CID 71243359) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol.

Molecular Properties

Compound Name(5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol
PubChem CID71243359
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol
SMILESC[C@]12C[C@H](c3ccc(CO)cc3)C3=C4CCC5(CCCO5)C[C@]4(O)CCC3C1CC[C@@H]2O
InChIInChI=1S/C28H38O4/c1-26-15-21(19-5-3-18(16-29)4-6-19)25-20(22(26)7-8-24(26)30)9-13-28(31)17-27(11-2-14-32-27)12-10-23(25)28/h3-6,20-22,24,29-31H,2,7-17H2,1H3/t20?,21-,22?,24+,26+,27?,28-/m1/s1
InChIKeyKYDFQRVZSYDWGS-QUZCOFPMSA-N
XLogP4.61
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one
CID 71243266
(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
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-[4-(hydroxymethyl)phenyl]-13'-methyl-17'-[3-(oxan-2-yloxy)prop-1-ynyl]spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 71236815
3-[4-[(5R,11R)-5,17-dihydroxy-5',5',13-trimethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-11-yl]phenyl]prop-2-ynyl N-phenylcarbamate
CID 118312317
11-(4-ethenylphenyl)-5',5',13,17-tetramethylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-5-ol
CID 123683667
(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
(5'R,13'S)-11'-(4-heptylphenyl)-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 122577662
(5'S,8'S,11'R,13'S,14'R)-11'-[4-(dimethylamino)phenyl]-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 131698774
(5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
CID 67696497
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
1-[(5R,8S,13S,14S,16R,17S)-16-ethyl-5-hydroxy-11-(4-iodophenyl)-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 121379637
(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

Frequently Asked Questions

What is the IUPAC name of (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol?
The IUPAC name of (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol (CID 71243359) is (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol.
What is the SMILES notation for (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol?
The canonical SMILES for (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol is C[C@]12C[C@H](c3ccc(CO)cc3)C3=C4CCC5(CCCO5)C[C@]4(O)CCC3C1CC[C@@H]2O.
What is the InChIKey of (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol?
The InChIKey is KYDFQRVZSYDWGS-QUZCOFPMSA-N. The full InChI is InChI=1S/C28H38O4/c1-26-15-21(19-5-3-18(16-29)4-6-19)25-20(22(26)7-8-24(26)30)9-13-28(31)17-27(11-2-14-32-27)12-10-23(25)28/h3-6,20-22,24,29-31H,2,7-17H2,1H3/t20?,21-,22?,24+,26+,27?,28-/m1/s1.
What are the key properties of (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol?
(5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol has a molecular weight of 438.61 g/mol, XLogP of 4.61, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11R,13S,17S)-11-[4-(hydroxymethyl)phenyl]-13-methylspiro[1,2,4,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxolane]-5,17-diol is sourced from PubChem (CID 71243359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).