[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C25H35NO2S — CID 22210628

IUPAC[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ncc(C)s4)CC[C@@H]32)C1
InChIInChI=1S/C25H35NO2S/c1-15-14-26-23(29-15)22-8-7-20-19-6-5-17-13-18(28-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,14,18-22H,6-13H2,1-4H3/t18?,19-,20-,21-,22?,24-,25-/m0/s1
InChIKeyLXWRVAWHVRXMQU-HGYRGGFJSA-N
MW413.63 g/mol
LogP6.43
Rot. Bonds2

About [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 22210628) has the molecular formula C25H35NO2S and a molecular weight of 413.63 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID22210628
Molecular FormulaC25H35NO2S
Molecular Weight413.63 g/mol
Exact Mass413.24
IUPAC Name[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ncc(C)s4)CC[C@@H]32)C1
InChIInChI=1S/C25H35NO2S/c1-15-14-26-23(29-15)22-8-7-20-19-6-5-17-13-18(28-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,14,18-22H,6-13H2,1-4H3/t18?,19-,20-,21-,22?,24-,25-/m0/s1
InChIKeyLXWRVAWHVRXMQU-HGYRGGFJSA-N
XLogP6.43
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70627603
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
4-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 22210152
[10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 500136
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(3S,8R,9R,10R,13R,14R,17R)-17-(3H-diazirine-3-carbonyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915015
[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309
[(3S,8S,9S,10R,13S,14S,17S)-17-(2-acetyl-2,3-dihydro-1H-imidazol-4-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71456217

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 22210628) is [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ncc(C)s4)CC[C@@H]32)C1.
What is the InChIKey of [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is LXWRVAWHVRXMQU-HGYRGGFJSA-N. The full InChI is InChI=1S/C25H35NO2S/c1-15-14-26-23(29-15)22-8-7-20-19-6-5-17-13-18(28-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,14,18-22H,6-13H2,1-4H3/t18?,19-,20-,21-,22?,24-,25-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 413.63 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 22210628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).