2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione

C29H42O8 — CID 163020404

IUPAC2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCC1(C)C(=O)C(O)=CC2(C)C1=CCC1C2C(=O)CC2(C)C1CC(O)C2C(C)(O)C(=O)CC(O)C(C)(C)O
InChIInChI=1S/C29H42O8/c1-25(2)19-9-8-14-15-10-16(30)23(29(7,37)21(34)11-20(33)26(3,4)36)27(15,5)12-17(31)22(14)28(19,6)13-18(32)24(25)35/h9,13-16,20,22-23,30,32-33,36-37H,8,10-12H2,1-7H3
InChIKeyLJINSKLQQVKVAS-UHFFFAOYSA-N
MW518.65 g/mol
LogP2.42
Rot. Bonds5

About 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione

2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 163020404) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID163020404
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCC1(C)C(=O)C(O)=CC2(C)C1=CCC1C2C(=O)CC2(C)C1CC(O)C2C(C)(O)C(=O)CC(O)C(C)(C)O
InChIInChI=1S/C29H42O8/c1-25(2)19-9-8-14-15-10-16(30)23(29(7,37)21(34)11-20(33)26(3,4)36)27(15,5)12-17(31)22(14)28(19,6)13-18(32)24(25)35/h9,13-16,20,22-23,30,32-33,36-37H,8,10-12H2,1-7H3
InChIKeyLJINSKLQQVKVAS-UHFFFAOYSA-N
XLogP2.42
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

2,16-dihydroxy-4,4,9,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,10,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 163041020
(8S,9S,10S,13R,14R,16S,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2S,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
CID 162972911
(8S,9R,10R,13R,14S,16R,17R)-2,11,16-trihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 155111913
ethane;[(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13S,16R,17R)-2,3,16-trihydroxy-4,4,9,13-tetramethyl-11-oxo-2,3,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 74788823
(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
CID 175233549
[2-(3-hydroxy-10,13-dimethyl-11-oxo-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate;propanoic acid
CID 177144803
(8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102519524
(8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one
CID 67107220
16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one
CID 71439853
(3S,17S)-17-(5,5-dimethylhexyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 145439268
[(E,6R)-6-[(8R,9R,10S,13R,14S,16R,17S)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 162939991
(3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 71543526

Frequently Asked Questions

What is the IUPAC name of 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione (CID 163020404) is 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione is CC1(C)C(=O)C(O)=CC2(C)C1=CCC1C2C(=O)CC2(C)C1CC(O)C2C(C)(O)C(=O)CC(O)C(C)(C)O.
What is the InChIKey of 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is LJINSKLQQVKVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O8/c1-25(2)19-9-8-14-15-10-16(30)23(29(7,37)21(34)11-20(33)26(3,4)36)27(15,5)12-17(31)22(14)28(19,6)13-18(32)24(25)35/h9,13-16,20,22-23,30,32-33,36-37H,8,10-12H2,1-7H3.
What are the key properties of 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione?
2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 518.65 g/mol, XLogP of 2.42, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-dihydroxy-4,4,10,13-tetramethyl-17-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 163020404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).