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

C29H42O8 — CID 163041020

IUPAC2,16-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
SMILESCC1(C)C(=O)C(O)=CC2C1=CCC1C3CC(O)C(C(C)(O)C(=O)CC(O)C(C)(C)O)C3(C)CC(=O)C21C
InChIInChI=1S/C29H42O8/c1-25(2)14-8-9-15-16-10-18(30)23(29(7,37)21(33)12-20(32)26(3,4)36)27(16,5)13-22(34)28(15,6)17(14)11-19(31)24(25)35/h8,11,15-18,20,23,30-32,36-37H,9-10,12-13H2,1-7H3
InChIKeyXNBLVCUKUVBYKB-UHFFFAOYSA-N
MW518.65 g/mol
LogP2.42
Rot. Bonds5

About 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

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 (PubChem CID 163041020) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,16-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
PubChem CID163041020
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name2,16-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
SMILESCC1(C)C(=O)C(O)=CC2C1=CCC1C3CC(O)C(C(C)(O)C(=O)CC(O)C(C)(C)O)C3(C)CC(=O)C21C
InChIInChI=1S/C29H42O8/c1-25(2)14-8-9-15-16-10-18(30)23(29(7,37)21(33)12-20(32)26(3,4)36)27(16,5)13-22(34)28(15,6)17(14)11-19(31)24(25)35/h8,11,15-18,20,23,30-32,36-37H,9-10,12-13H2,1-7H3
InChIKeyXNBLVCUKUVBYKB-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-4,4,9,13-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(=O)C(O)=CC2C1=CCC1C3CC(O)C(C(C)(O)C(=O)CC(O)C(C)(C)O)C3(C)CC(=O)C21C.
What is the InChIKey of 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?
The InChIKey is XNBLVCUKUVBYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O8/c1-25(2)14-8-9-15-16-10-18(30)23(29(7,37)21(33)12-20(32)26(3,4)36)27(16,5)13-22(34)28(15,6)17(14)11-19(31)24(25)35/h8,11,15-18,20,23,30-32,36-37H,9-10,12-13H2,1-7H3.
What are the key properties of 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?
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 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-4,4,9,13-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 is sourced from PubChem (CID 163041020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).