lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid

C24H33LiO5 — CID 173366603

IUPAClithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC(=O)O)OCCO3.[H-].[Li+]
InChIInChI=1S/C24H32O5.Li.H/c1-21-11-12-24(28-13-14-29-24)15-16(21)3-4-17-18(21)5-8-22(2)19(17)6-9-23(22,27)10-7-20(25)26;;/h3,17-19,27H,4-6,8-9,11-15H2,1-2H3,(H,25,26);;/q;+1;-1/t17-,18+,19+,21+,22+,23-;;/m1../s1
InChIKeyBVKIABNFGCPMTO-LXNFQHJCSA-N
MW408.46 g/mol
LogP0.63
Rot. Bonds

About lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid

lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid (PubChem CID 173366603) has the molecular formula C24H33LiO5 and a molecular weight of 408.46 g/mol. Its IUPAC name is lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid.

Molecular Properties

Compound Namelithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid
PubChem CID173366603
Molecular FormulaC24H33LiO5
Molecular Weight408.46 g/mol
Exact Mass408.25
IUPAC Namelithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC(=O)O)OCCO3.[H-].[Li+]
InChIInChI=1S/C24H32O5.Li.H/c1-21-11-12-24(28-13-14-29-24)15-16(21)3-4-17-18(21)5-8-22(2)19(17)6-9-23(22,27)10-7-20(25)26;;/h3,17-19,27H,4-6,8-9,11-15H2,1-2H3,(H,25,26);;/q;+1;-1/t17-,18+,19+,21+,22+,23-;;/m1../s1
InChIKeyBVKIABNFGCPMTO-LXNFQHJCSA-N
XLogP0.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid with MolForge

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Related Compounds

17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
3-[(17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoic acid
CID 2752521
3-[(3S,8S,9R,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoic acid
CID 124768177
(8'R,9'R,10'R,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 139024434
10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 14445373
(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 102057153
CID 40544151
CID 40544151
CID 11872269
CID 11872269
[(17'S)-17'-acetyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 117066290
1-(10',13'-dimethyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
CID 4518413
N,N-diethylethanamine;3-[(10S,13R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoic acid
CID 133269016
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid?
The IUPAC name of lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid (CID 173366603) is lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid.
What is the SMILES notation for lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid?
The canonical SMILES for lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid is C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C#CC(=O)O)OCCO3.[H-].[Li+].
What is the InChIKey of lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid?
The InChIKey is BVKIABNFGCPMTO-LXNFQHJCSA-N. The full InChI is InChI=1S/C24H32O5.Li.H/c1-21-11-12-24(28-13-14-29-24)15-16(21)3-4-17-18(21)5-8-22(2)19(17)6-9-23(22,27)10-7-20(25)26;;/h3,17-19,27H,4-6,8-9,11-15H2,1-2H3,(H,25,26);;/q;+1;-1/t17-,18+,19+,21+,22+,23-;;/m1../s1.
What are the key properties of lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid?
lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid has a molecular weight of 408.46 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid is sourced from PubChem (CID 173366603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).