10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+)

C21H29O2Y+2 — CID 21023475

IUPAC10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+)
SMILESCC1=[C-]C(=O)C(C)=C2CCC3C(CCC4(C)C(C)CCC34)C12O.[Y+3]
InChIInChI=1S/C21H29O2.Y/c1-12-5-7-17-15-6-8-16-14(3)19(22)11-13(2)21(16,23)18(15)9-10-20(12,17)4;/h12,15,17-18,23H,5-10H2,1-4H3;/q-1;+3
InChIKeyPXMKDDXPBZUQCA-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.24
Rot. Bonds

About 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+)

10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+) (PubChem CID 21023475) has the molecular formula C21H29O2Y+2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+).

Molecular Properties

Compound Name10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+)
PubChem CID21023475
Molecular FormulaC21H29O2Y+2
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+)
SMILESCC1=[C-]C(=O)C(C)=C2CCC3C(CCC4(C)C(C)CCC34)C12O.[Y+3]
InChIInChI=1S/C21H29O2.Y/c1-12-5-7-17-15-6-8-16-14(3)19(22)11-13(2)21(16,23)18(15)9-10-20(12,17)4;/h12,15,17-18,23H,5-10H2,1-4H3;/q-1;+3
InChIKeyPXMKDDXPBZUQCA-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+) with MolForge

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Related Compounds

(10R,13R)-10-hydroxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58916156
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54424560
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
(9aR,11aR)-1,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 71056442
(5S,8R,9R,10S,13R,14S,17S)-13,17-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54770094
(5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70183614
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185
(4R,5S)-5,17-dihydroxy-4,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 143736964
(13R,17S)-6,13,17-trimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58687196

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+)?
The IUPAC name of 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+) (CID 21023475) is 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+).
What is the SMILES notation for 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+)?
The canonical SMILES for 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+) is CC1=[C-]C(=O)C(C)=C2CCC3C(CCC4(C)C(C)CCC34)C12O.[Y+3].
What is the InChIKey of 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+)?
The InChIKey is PXMKDDXPBZUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O2.Y/c1-12-5-7-17-15-6-8-16-14(3)19(22)11-13(2)21(16,23)18(15)9-10-20(12,17)4;/h12,15,17-18,23H,5-10H2,1-4H3;/q-1;+3.
What are the key properties of 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+)?
10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+) has a molecular weight of 402.37 g/mol, XLogP of 4.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-1,4,13,17-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-id-3-one;yttrium(3+) is sourced from PubChem (CID 21023475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).