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

C25H42O3 — CID 121369488

IUPAC(5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol
SMILESCC1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CCC23OCC(C)(C)CO3)C1
InChIInChI=1S/C25H42O3/c1-16-8-10-23(4)17(12-16)6-7-18-19-9-11-25(27-14-22(2,3)15-28-25)24(19,5)13-20(26)21(18)23/h16-21,26H,6-15H2,1-5H3/t16?,17-,18-,19-,20-,21+,23-,24-/m0/s1
InChIKeyMUNORLHWHXVBCV-KKIJYGAWSA-N
MW390.61 g/mol
LogP5.41
Rot. Bonds

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

(5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol (PubChem CID 121369488) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol.

Molecular Properties

Compound Name(5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol
PubChem CID121369488
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol
SMILESCC1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CCC23OCC(C)(C)CO3)C1
InChIInChI=1S/C25H42O3/c1-16-8-10-23(4)17(12-16)6-7-18-19-9-11-25(27-14-22(2,3)15-28-25)24(19,5)13-20(26)21(18)23/h16-21,26H,6-15H2,1-5H3/t16?,17-,18-,19-,20-,21+,23-,24-/m0/s1
InChIKeyMUNORLHWHXVBCV-KKIJYGAWSA-N
XLogP5.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,5S,8R,9S,10S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]
CID 121369478
(8S,9S,10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 57375778
(4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]
CID 88916021
(5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 163434882
(3R,5R,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;methane
CID 160798518
(3R,5R,5'R,8S,9S,10S,11S,13S,14S,17R)-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]-3,11-diol
CID 101287042
(3S,5R,8S,9S,10S,11R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 99574811
1-[(3R,5S,8S,9S,10S,11R,13S,14S,16R,17R)-3,11,17-trihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 7213433
2-hydroxy-1-[(3R,5S,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134688051
2-hydroxy-1-[(3R,5R,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129449681
(5R,8S,9S,10S,11R,13S,14S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
CID 99574892
(3R,5R,8S,9R,10S,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125034501

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol?
The IUPAC name of (5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol (CID 121369488) is (5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol.
What is the SMILES notation for (5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol?
The canonical SMILES for (5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol is CC1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CCC23OCC(C)(C)CO3)C1.
What is the InChIKey of (5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol?
The InChIKey is MUNORLHWHXVBCV-KKIJYGAWSA-N. The full InChI is InChI=1S/C25H42O3/c1-16-8-10-23(4)17(12-16)6-7-18-19-9-11-25(27-14-22(2,3)15-28-25)24(19,5)13-20(26)21(18)23/h16-21,26H,6-15H2,1-5H3/t16?,17-,18-,19-,20-,21+,23-,24-/m0/s1.
What are the key properties of (5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol?
(5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol has a molecular weight of 390.61 g/mol, XLogP of 5.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol is sourced from PubChem (CID 121369488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).