[12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium

C32H52O6Y — CID 20689930

IUPAC[12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium
SMILESCOC1CC2CC(OC(=O)CCCC(C)=O)CCC2(C)C2CC(O)C3(C)C(C(C)CCC(C)=O)CCC3C12.[Y]
InChIInChI=1S/C32H52O6.Y/c1-19(10-11-21(3)34)24-12-13-25-30-26(18-28(35)32(24,25)5)31(4)15-14-23(16-22(31)17-27(30)37-6)38-29(36)9-7-8-20(2)33;/h19,22-28,30,35H,7-18H2,1-6H3;
InChIKeyOMYIAVQTIGBNDS-UHFFFAOYSA-N
MW621.67 g/mol
LogP5.91
Rot. Bonds10

About [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium

[12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium (PubChem CID 20689930) has the molecular formula C32H52O6Y and a molecular weight of 621.67 g/mol. Its IUPAC name is [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium.

Molecular Properties

Compound Name[12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium
PubChem CID20689930
Molecular FormulaC32H52O6Y
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC Name[12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium
SMILESCOC1CC2CC(OC(=O)CCCC(C)=O)CCC2(C)C2CC(O)C3(C)C(C(C)CCC(C)=O)CCC3C12.[Y]
InChIInChI=1S/C32H52O6.Y/c1-19(10-11-21(3)34)24-12-13-25-30-26(18-28(35)32(24,25)5)31(4)15-14-23(16-22(31)17-27(30)37-6)38-29(36)9-7-8-20(2)33;/h19,22-28,30,35H,7-18H2,1-6H3;
InChIKeyOMYIAVQTIGBNDS-UHFFFAOYSA-N
XLogP5.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[12-hydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium
CID 23399601
methyl (4S)-4-[(3S,5R,7R,8S,9R,10S,12R,13S,14R,17S)-3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124907364
[7,12-dihydroxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] prop-2-enoate
CID 20768609
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99601331
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
CID 53496307
(4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[(4R)-4-[(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]pentanoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168831155
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(4-aminobutanoyloxy)-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 86305214
4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 157099477
(5R)-5-[(3R,10S,12S,13R,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]hexan-2-one
CID 160766984
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499567
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018

Frequently Asked Questions

What is the IUPAC name of [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium?
The IUPAC name of [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium (CID 20689930) is [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium.
What is the SMILES notation for [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium?
The canonical SMILES for [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium is COC1CC2CC(OC(=O)CCCC(C)=O)CCC2(C)C2CC(O)C3(C)C(C(C)CCC(C)=O)CCC3C12.[Y].
What is the InChIKey of [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium?
The InChIKey is OMYIAVQTIGBNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O6.Y/c1-19(10-11-21(3)34)24-12-13-25-30-26(18-28(35)32(24,25)5)31(4)15-14-23(16-22(31)17-27(30)37-6)38-29(36)9-7-8-20(2)33;/h19,22-28,30,35H,7-18H2,1-6H3;.
What are the key properties of [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium?
[12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium has a molecular weight of 621.67 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium is sourced from PubChem (CID 20689930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).