(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol

C31H44O3 — CID 154446907

IUPAC(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21OCCOC1C/C=C/c1ccccc1
InChIInChI=1S/C31H44O3/c1-29-16-13-24(32)21-23(29)11-12-25-26(29)14-17-30(2)27(25)15-18-31(30)28(33-19-20-34-31)10-6-9-22-7-4-3-5-8-22/h3-9,23-28,32H,10-21H2,1-2H3/b9-6+/t23-,24+,25+,26-,27-,28?,29-,30-,31-/m0/s1
InChIKeyNHBRCJACWSQXJU-VFCBGPNWSA-N
MW464.69 g/mol
LogP6.65
Rot. Bonds3

About (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol

(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol (PubChem CID 154446907) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol
PubChem CID154446907
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21OCCOC1C/C=C/c1ccccc1
InChIInChI=1S/C31H44O3/c1-29-16-13-24(32)21-23(29)11-12-25-26(29)14-17-30(2)27(25)15-18-31(30)28(33-19-20-34-31)10-6-9-22-7-4-3-5-8-22/h3-9,23-28,32H,10-21H2,1-2H3/b9-6+/t23-,24+,25+,26-,27-,28?,29-,30-,31-/m0/s1
InChIKeyNHBRCJACWSQXJU-VFCBGPNWSA-N
XLogP6.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]ethanone
CID 132529529
(3R,5R,5'S,8R,9S,10S,13S,14S,17S)-2'-tert-butyl-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol
CID 101288115
(3S,5S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070095
(3S,5S,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070098
(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 118580428
(3R,5R,5'R,8R,9S,10S,13S,14S,17R)-2',5',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,4'-1,3,2-dioxaborolane]-3-ol
CID 101288399
(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-(oxiran-2-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 87761520

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol (CID 154446907) is (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol is C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21OCCOC1C/C=C/c1ccccc1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol?
The InChIKey is NHBRCJACWSQXJU-VFCBGPNWSA-N. The full InChI is InChI=1S/C31H44O3/c1-29-16-13-24(32)21-23(29)11-12-25-26(29)14-17-30(2)27(25)15-18-31(30)28(33-19-20-34-31)10-6-9-22-7-4-3-5-8-22/h3-9,23-28,32H,10-21H2,1-2H3/b9-6+/t23-,24+,25+,26-,27-,28?,29-,30-,31-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol?
(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol has a molecular weight of 464.69 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3'-[(E)-3-phenylprop-2-enyl]spiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-ol is sourced from PubChem (CID 154446907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).