2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid

C26H44O5 — CID 78385625

IUPAC2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid
SMILESCC(CCCC(C)C1CCC2C1C(O)CC1C2C(O)CC2CC(O)CCC21C)C(=O)O
InChIInChI=1S/C26H44O5/c1-14(5-4-6-15(2)25(30)31)18-7-8-19-23(18)22(29)13-20-24(19)21(28)12-16-11-17(27)9-10-26(16,20)3/h14-24,27-29H,4-13H2,1-3H3,(H,30,31)
InChIKeyFFKCDLGZUKVOSI-UHFFFAOYSA-N
MW436.63 g/mol
LogP4.08
Rot. Bonds6

About 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid

2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid (PubChem CID 78385625) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid
PubChem CID78385625
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid
SMILESCC(CCCC(C)C1CCC2C1C(O)CC1C2C(O)CC2CC(O)CCC21C)C(=O)O
InChIInChI=1S/C26H44O5/c1-14(5-4-6-15(2)25(30)31)18-7-8-19-23(18)22(29)13-20-24(19)21(28)12-16-11-17(27)9-10-26(16,20)3/h14-24,27-29H,4-13H2,1-3H3,(H,30,31)
InChIKeyFFKCDLGZUKVOSI-UHFFFAOYSA-N
XLogP4.08
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid with MolForge

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Related Compounds

(4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121474274
(2S,6R)-2-methyl-6-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 52931522
(6R)-2-(trideuteriomethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 162640563
dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium
CID 42626691
(6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
CID 20848940
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 22860325
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16S,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10873253
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283886
(6R)-6-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 5284285
(5R)-5-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 57357262
N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide
CID 142559768
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 139

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid?
The IUPAC name of 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid (CID 78385625) is 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid?
The canonical SMILES for 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid is CC(CCCC(C)C1CCC2C1C(O)CC1C2C(O)CC2CC(O)CCC21C)C(=O)O.
What is the InChIKey of 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid?
The InChIKey is FFKCDLGZUKVOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-14(5-4-6-15(2)25(30)31)18-7-8-19-23(18)22(29)13-20-24(19)21(28)12-16-11-17(27)9-10-26(16,20)3/h14-24,27-29H,4-13H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid?
2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid has a molecular weight of 436.63 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid is sourced from PubChem (CID 78385625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).