4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione

C30H46O6 — CID 163032724

IUPAC4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
SMILESCC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O
InChIInChI=1S/C30H46O6/c1-17(8-9-23(35)30(7,36)16-31)18-10-13-28(5)25-19(32)14-21-26(2,3)22(34)11-12-27(21,4)24(25)20(33)15-29(18,28)6/h17-18,21,23,31,35-36H,8-16H2,1-7H3
InChIKeyKMGVFINWVGRNJX-UHFFFAOYSA-N
MW502.69 g/mol
LogP4.18
Rot. Bonds6

About 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione

4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione (PubChem CID 163032724) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione.

Molecular Properties

Compound Name4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
PubChem CID163032724
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
SMILESCC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O
InChIInChI=1S/C30H46O6/c1-17(8-9-23(35)30(7,36)16-31)18-10-13-28(5)25-19(32)14-21-26(2,3)22(34)11-12-27(21,4)24(25)20(33)15-29(18,28)6/h17-18,21,23,31,35-36H,8-16H2,1-7H3
InChIKeyKMGVFINWVGRNJX-UHFFFAOYSA-N
XLogP4.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione with MolForge

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Related Compounds

(5R,10S,11R,13R,14R,17R)-11-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 163178345
(5R,10S,13R,14R,17R)-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
CID 122182458
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834282
(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 66835612
(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R,6R)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 56834378
(5R,7S,10S,13R,14R,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 122182457
(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
CID 162896291
(Z)-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 11294322
(4S)-4-[(3R,5S,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125124866
4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 162828134
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835
[(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100916099

Frequently Asked Questions

What is the IUPAC name of 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione?
The IUPAC name of 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione (CID 163032724) is 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione.
What is the SMILES notation for 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione?
The canonical SMILES for 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione is CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O.
What is the InChIKey of 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione?
The InChIKey is KMGVFINWVGRNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O6/c1-17(8-9-23(35)30(7,36)16-31)18-10-13-28(5)25-19(32)14-21-26(2,3)22(34)11-12-27(21,4)24(25)20(33)15-29(18,28)6/h17-18,21,23,31,35-36H,8-16H2,1-7H3.
What are the key properties of 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione?
4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione has a molecular weight of 502.69 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,10,13,14-pentamethyl-17-(5,6,7-trihydroxy-6-methylheptan-2-yl)-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione is sourced from PubChem (CID 163032724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).