17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione

C28H44O4 — CID 543294

IUPAC17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione
SMILESC=C(C)C(C)CCC(C)C1CCC2C3CC(=O)C4(O)CC(=O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-18,20-24,30,32H,1,7-15H2,2-6H3
InChIKeyYLUNPLZRRGBIKE-UHFFFAOYSA-N
MW444.66 g/mol
LogP5.11
Rot. Bonds5

About 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione

17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione (PubChem CID 543294) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione
PubChem CID543294
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione
SMILESC=C(C)C(C)CCC(C)C1CCC2C3CC(=O)C4(O)CC(=O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-18,20-24,30,32H,1,7-15H2,2-6H3
InChIKeyYLUNPLZRRGBIKE-UHFFFAOYSA-N
XLogP5.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione with MolForge

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Related Compounds

(4S)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-12-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]pentanoic acid
CID 99572282
(4R)-4-[(5S,8R,9S,10S,12R,13R,14S,17R)-12-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]pentanoic acid
CID 99572279
(4R)-4-[(5S,8S,9R,10S,12R,13R,14R,17S)-12-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]pentanoic acid
CID 125029846
(4R)-4-[(10S,12S,13R)-12-hydroxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 139588120
(4S)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 71749676
(1S,3S,5R,8S,9S,10S,13R,14S,17R)-1,3,5-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 21121544
(3S,5R,10R,13R)-17-[(2R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022331
(3S,5R,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022384
(12S)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 137325528
(5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-12-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 153425938
propan-2-yl (4R)-4-[(7R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 139424028
(5R,8S,9S,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124901570

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione (CID 543294) is 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione is C=C(C)C(C)CCC(C)C1CCC2C3CC(=O)C4(O)CC(=O)CCC4(C)C3CC(O)C12C.
What is the InChIKey of 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is YLUNPLZRRGBIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-25(31)28(32)15-19(29)11-12-26(28,5)23(20)14-24(30)27(21,22)6/h17-18,20-24,30,32H,1,7-15H2,2-6H3.
What are the key properties of 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione?
17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 444.66 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,6-dimethylhept-6-en-2-yl)-5,12-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 543294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).