(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol

C28H38O4 — CID 54042297

IUPAC(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
SMILESC[C@]12CCC(O)CC1=CCC1C2C(OCc2ccccc2)C[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C28H38O4/c1-26-12-10-21(29)16-20(26)8-9-22-23-11-13-28(31-14-15-32-28)27(23,2)17-24(25(22)26)30-18-19-6-4-3-5-7-19/h3-8,21-25,29H,9-18H2,1-2H3/t21?,22?,23?,24?,25?,26-,27-/m0/s1
InChIKeyLNENTHOKMLLOKW-GBCOCADJSA-N
MW438.61 g/mol
LogP5.25
Rot. Bonds3

About (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol

(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol (PubChem CID 54042297) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol.

Molecular Properties

Compound Name(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
PubChem CID54042297
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
SMILESC[C@]12CCC(O)CC1=CCC1C2C(OCc2ccccc2)C[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C28H38O4/c1-26-12-10-21(29)16-20(26)8-9-22-23-11-13-28(31-14-15-32-28)27(23,2)17-24(25(22)26)30-18-19-6-4-3-5-7-19/h3-8,21-25,29H,9-18H2,1-2H3/t21?,22?,23?,24?,25?,26-,27-/m0/s1
InChIKeyLNENTHOKMLLOKW-GBCOCADJSA-N
XLogP5.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
(3S,8R,9S,10R,13S,14S)-5',5',10,13-tetramethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-3-ol
CID 130227123
[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 70632674
(3S,5R,8R,9R,10R,11R,13R,14R)-3-(methoxymethoxy)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 56953665
(3S,8R,9S,10R,13S,14S)-10-ethynyl-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 165367672
actinium;(10R,13S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol;(10'R,13'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
CID 157490658
CID 11812389
CID 11812389
10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90308614
1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71478968
(8S,9S,10R,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710655
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
The IUPAC name of (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol (CID 54042297) is (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol.
What is the SMILES notation for (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
The canonical SMILES for (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol is C[C@]12CCC(O)CC1=CCC1C2C(OCc2ccccc2)C[C@@]2(C)C1CCC21OCCO1.
What is the InChIKey of (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
The InChIKey is LNENTHOKMLLOKW-GBCOCADJSA-N. The full InChI is InChI=1S/C28H38O4/c1-26-12-10-21(29)16-20(26)8-9-22-23-11-13-28(31-14-15-32-28)27(23,2)17-24(25(22)26)30-18-19-6-4-3-5-7-19/h3-8,21-25,29H,9-18H2,1-2H3/t21?,22?,23?,24?,25?,26-,27-/m0/s1.
What are the key properties of (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol?
(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol has a molecular weight of 438.61 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol is sourced from PubChem (CID 54042297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).